Consensus flow list

16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate

fo-3ab9e1917e631326

Identity

Type
NeutralMolecule
CAS
77017-20-0
EC
278-593-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 16α,17,21-trihydroxypregna-1,4,9(11)-triene-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

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LUROGHOZLOFASD-ZPDKUKPCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
IUPAC name chemrof:IUPAC_name (16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-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)C(O)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C

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=77017-20-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.071.428 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90998301 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FWD7KH5JFZ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J309.341G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11825533 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76422149 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
23a6ff32-ec3f-4f96-ba5e-d8524a0d2261 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7b5dfbb3-28a7-41db-8975-71a241d33df2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
09e848a2-a889-473b-8735-9345f3dd9f00 Environmental → Air → Indoor EF 3.1 kg 2
654bf29c-5260-4a27-b489-c31da8d16c73 Environmental → Air → Long-term EF 3.1 kg 0
5de531c6-5e16-4492-8f63-95621b76c2ba Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
57244530-c29c-4bb7-8d7a-7e7dd8b7c5b7 Environmental → Air → Unknown EF 3.1 kg 2
39a9bbb6-bc18-4741-9d08-f5320050d322 Environmental → Ground → Agricultural EF 3.1 kg 2
51292503-8229-4f3a-8f3b-71bce3f04b28 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5497cd74-5999-40af-ae12-e48e9781485d Environmental → Ground → Unknown EF 3.1 kg 2
d56dc67c-254a-47f7-a911-ccfc82b7bc5c Environmental → Water → Long-term EF 3.1 kg 0
b5c50aa2-cce9-4b89-81f9-61f9df50d2e1 Environmental → Water → Ocean EF 3.1 kg 2
e8a73f15-f529-41e0-8422-da5c6d90489e Environmental → Water → Surface water EF 3.1 kg 2
b95a05c1-f645-41eb-b6a5-688627944fe1 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-3ab9e1917e631326",
  "prefLabel": [
    {
      "@value": "16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate",
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      }
    }
  ],
  "altLabel": [
    {
      "@value": "(16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione",
      "@language": "en",
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    },
    {
      "@value": "(16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione",
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      }
    },
    {
      "@value": "Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate",
      "@language": "en",
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    },
    {
      "@value": "Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)-",
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}

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