Consensus flow list

(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate

fo-19904b787ad32a4f

Identity

Type
NeutralMolecule
CAS
33125-90-5
EC
806-599-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DCVGANSDLNPXGO-AJHUYUOWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
IUPAC name chemrof:IUPAC_name (1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate
Molecular formula chemrof:molecular_formula C23H31ClO4
Molecular mass chemrof:molecular_mass 406.95
Monoisotopic mass chemrof:monoisotopic_mass 406.191087
SMILES string chemrof:smiles_string CC(=O)OC1(C(C)=O)CCC2C3CC(Cl)C4=CC(=O)CCC4(C)C3CCC21C

Known URLs

5

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=33125-90-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.233.705 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70954748 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/193690 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82934131 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
53d7ac7e-a4f7-4de7-95ad-12f9894b43b4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
88eb36c1-61d0-406a-a79e-9c5efbcf8400 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
db8d7c49-5ad0-48fa-bff9-d5d32253c878 Environmental → Air → Indoor EF 3.1 kg 2
e1b41ed9-b655-4ad1-a75b-865f20591727 Environmental → Air → Long-term EF 3.1 kg 0
44f3dee5-30aa-4348-a6c1-ed77d9b1b963 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0a7c45e1-52b8-425e-9376-f9b1eb6af8d7 Environmental → Air → Unknown EF 3.1 kg 2
3b2131f0-9a0c-44dd-9f22-675d955537ed Environmental → Ground → Agricultural EF 3.1 kg 2
8e7c7c36-4c17-40fa-9a46-cf2fab10c4c4 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1b066cc5-f75d-4dea-a4f0-1c21726076e4 Environmental → Ground → Unknown EF 3.1 kg 2
21feca83-3307-4629-89bd-b2acc0d3ee2d Environmental → Water → Long-term EF 3.1 kg 0
f3a5cf2f-3969-4e54-91ac-eba0ba64e6bb Environmental → Water → Ocean EF 3.1 kg 2
ac412ff8-abb8-42fe-91fb-3587ab3d2397 Environmental → Water → Surface water EF 3.1 kg 2
8b09c989-c7a5-4603-ae6f-49c597b0d3d1 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-19904b787ad32a4f",
  "prefLabel": [
    {
      "@value": "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "17-(Acetyloxy)-6-chloropregn-4-ene-3,20-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33125-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Chloro-17-acetoxyprogesterone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33125-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Chloro-17α-acetoxyprogesterone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33125-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33125-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pregn-4-ene-3,20-dione, 6-chloro-17-hydroxy-, acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33125-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C23H31ClO4"
      ],
      "attested_by": {
        "C23H31ClO4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:193690"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DCVGANSDLNPXGO-AJHUYUOWSA-N"
      ],
      "attested_by": {
        "DCVGANSDLNPXGO-AJHUYUOWSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:193690"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)OC1(C(C)=O)CCC2C3CC(Cl)C4=CC(=O)CCC4(C)C3CCC21C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate"
        ]
      },
      "attested_by": {
        "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        406.95
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)Cl)C)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ]
        }
      ],
      "attested_by": {
        "406.95": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        406.191087
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)Cl)C)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ]
        }
      ],
      "attested_by": {
        "406.191087": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1s,2r,10r,11s,14r,15s)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.233.705",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:193690;CAS:33125-90-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33125-90-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:193690;CAS:33125-90-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33125-90-5]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70954748",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:193690;CAS:33125-90-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33125-90-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/193690",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:193690;CAS:33125-90-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[33125-90-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82934131",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:193690;CAS:33125-90-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33125-90-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0a7c45e1-52b8-425e-9376-f9b1eb6af8d7",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "33125-90-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=33125-90-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "806-599-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=806-599-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.