Consensus flow list

Androstan-3,17-diol,2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 17-acetate (2α,3α,5α,16α,17β)-

fo-eb4f2c3640485079

Identity

Type
Neutral molecule
CAS
119302-24-8
EC
601-596-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Androstan-3,17-diol,2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 17-acetate (2α,3α,5α,16α,17β)-

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 YBZSVMDKHBRYNB-RIQJFVKASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@H]1[C@@H](N2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@@]21C
IUPAC name chemrof:IUPAC_name (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
Molecular formula chemrof:molecular_formula C29H48N2O4
Molecular mass chemrof:molecular_mass 488.713
Monoisotopic mass chemrof:monoisotopic_mass 488.361408
SMILES string chemrof:smiles_string CC(=O)OC1C(N2CCCC2)CC2C3CCC4CC(O)C(N5CCOCC5)CC4(C)C3CCC21C

Known URLs

6

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=119302-24-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.116.905 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID601035727 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TA73HT9XMF enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16064933 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76507360 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4c3db674-52cb-4596-80af-66db5b48c4c1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6e3e3624-1d81-49ea-a26c-d80a9aa42273 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
26712464-d679-40b8-ba5c-b6bb15a47d6b Environmental → Air → Indoor EF 3.1 kg 2
45ff8ee1-ba35-4a75-a1ca-a1022b8878ea Environmental → Air → Long-term EF 3.1 kg 0
e03c6d2e-aa38-4876-ae37-87a0dcf4485f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ca24979d-5edd-4ffd-b3c7-701b4694e3d4 Environmental → Air → Unknown EF 3.1 kg 2
bdc592c6-e2fd-4b64-9cdb-2522652ccbe4 Environmental → Ground → Agricultural EF 3.1 kg 2
3c03f898-369f-4934-be92-8628f0a868bf Environmental → Ground → Non-agricultural EF 3.1 kg 2
926fb97c-5ba8-41b2-aada-edc3469503bc Environmental → Ground → Unknown EF 3.1 kg 2
445e1e55-cb32-46b8-990c-521868da0348 Environmental → Water → Long-term EF 3.1 kg 0
4ce121bd-6fb0-47be-8468-5cd289185d1f Environmental → Water → Ocean EF 3.1 kg 2
8467a45c-296f-4146-95c2-425bb65de158 Environmental → Water → Surface water EF 3.1 kg 2
7b4e685b-eddd-40e2-b2f9-542ba5c4f207 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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  "altLabel": [
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      "@value": "(2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(pyrrolidin-1-yl)androstane-3,17-diol 17-acetate",
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "601-596-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=601-596-0"
      ],
      "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"
  ]
}

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