Consensus flow list

17ß-hydroxy-17alpha-(3-hydroxy-1-propynyl)-4-androsten-3-one

fo-6cd7e2a31838f161

Identity

Type
NeutralMolecule
CAS
55542-26-2
EC
259-700-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 17ß-hydroxy-17alpha-(3-hydroxy-1-propynyl)-4-androsten-3-one

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 GBFFSHZRGVVSDW-GUCLMQHLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H30O3/c1-20-10-6-16(24)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21,25)9-3-13-23/h14,17-19,23,25H,4-8,10-13H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CCO
IUPAC name chemrof:IUPAC_name (17β)-17-Hydroxy-17-(3-hydroxy-1-propyn-1-yl)androst-4-en-3-one
Molecular formula chemrof:molecular_formula C22H30O3
Molecular mass chemrof:molecular_mass 342.479
Monoisotopic mass chemrof:monoisotopic_mass 342.219495
SMILES string chemrof:smiles_string CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C#CCO

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=55542-26-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.054.255 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID401036317 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/26ZBK35A3N enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J267.023B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20841772 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
72341d5b-2989-4873-a7b1-1116b8bf8893 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c92431da-4940-4bb7-83b6-46314528d85d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
355480be-2626-43b1-9e9e-c113106c4350 Environmental → Air → Indoor EF 3.1 kg 2
d809f1fc-f1b9-462e-932b-abe3390e44fa Environmental → Air → Long-term EF 3.1 kg 0
7519c1a4-5fce-4963-9361-1b49fe387cde Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a366904a-456b-4cbe-a8d6-717fcaf3930f Environmental → Air → Unknown EF 3.1 kg 2
14f0a56f-139a-4b02-b98e-d7a115afba6f Environmental → Ground → Agricultural EF 3.1 kg 2
a45dae19-498a-4cb9-abee-d56087751c85 Environmental → Ground → Non-agricultural EF 3.1 kg 2
62684032-bb93-4346-a8a9-94603397738d Environmental → Ground → Unknown EF 3.1 kg 2
a3d26de0-e33d-4065-af68-c4391cc79175 Environmental → Water → Long-term EF 3.1 kg 0
5163d9b7-9b0f-46f7-b1c5-8b0260581ea3 Environmental → Water → Ocean EF 3.1 kg 2
b3492f63-6fa8-4beb-af7d-68fd2085417f Environmental → Water → Surface water EF 3.1 kg 2
81c864ba-1f0a-416f-beb2-2eb041b88435 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 
{
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      "@value": "17α-(3-Hydroxypropynyl)-17-hydroxyandrost-4-en-3-one",
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    {
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