Consensus flow list

9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate

fo-d4830025dacc099d

Identity

Type
Neutral molecule
CAS
38680-83-0
EC
254-079-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate

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

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DBNHODAAFAHQNY-WWUWEVONSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
IUPAC name chemrof:IUPAC_name (9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione
Molecular formula chemrof:molecular_formula C23H28O6
Molecular mass chemrof:molecular_mass 400.471
Monoisotopic mass chemrof:monoisotopic_mass 400.188589
SMILES string chemrof:smiles_string CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C34OC4CC21C

Known URLs

7

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=38680-83-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.049.146 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50191977 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/85PMV8F52D enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J319.826J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11876290 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72470953 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
56051d32-9464-42c9-8708-b88e49afdaf6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3db0a9d1-0c44-474e-8b7c-7cf69df1ff4e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
104ac8c8-3745-4f55-a8f4-0cce448b8fd8 Environmental → Air → Indoor EF 3.1 kg 2
1d8eae63-5143-4c6f-b323-b3ecff98ddf5 Environmental → Air → Long-term EF 3.1 kg 0
3543bb61-0761-485d-af6c-7aba17796d18 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b102d876-b32f-46bc-b719-f9ca132cff2a Environmental → Air → Unknown EF 3.1 kg 2
657110d2-263b-4bb5-a194-0e4d72a0f623 Environmental → Ground → Agricultural EF 3.1 kg 2
2b4e2259-cccd-478b-bcb2-d55f46448d0f Environmental → Ground → Non-agricultural EF 3.1 kg 2
4107cb10-2ed1-4bea-8e0d-958c4c3ab843 Environmental → Ground → Unknown EF 3.1 kg 2
e12fdeff-0d21-48a5-a077-f541351ca702 Environmental → Water → Long-term EF 3.1 kg 0
5888a68b-a943-462d-9ab6-118595c28be7 Environmental → Water → Ocean EF 3.1 kg 2
a51c1970-931a-47a2-9e65-81082d500fc8 Environmental → Water → Surface water EF 3.1 kg 2
f7fb31ee-487d-47c0-9de8-08bba60747c1 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d4830025dacc099d",
  "prefLabel": [
    {
      "@value": "9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate",
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  ],
  "altLabel": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-, 21-acetate",
      "@language": "en",
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    },
    {
      "@value": "Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-17-hydroxy-, (9β,11β)-",
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}

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