Consensus flow list

17 Beta-hydroxy-17 Alpha-(3-hydroxypropyl)-4-androsten-3-one

fo-c5a522aef71529a0

Identity

Type
NeutralMolecule
CAS
55542-27-3
EC
259-701-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 17 Beta-hydroxy-17 Alpha-(3-hydroxypropyl)-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

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BBQBWWOTUMFPIE-GUCLMQHLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H34O3/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,3-13H2,1-2H3/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)CCCO
IUPAC name chemrof:IUPAC_name (17β)-17-Hydroxy-17-(3-hydroxypropyl)androst-4-en-3-one
Molecular formula chemrof:molecular_formula C22H34O3
Molecular mass chemrof:molecular_mass 346.511
Monoisotopic mass chemrof:monoisotopic_mass 346.250795
SMILES string chemrof:smiles_string CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)CCCO

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=55542-27-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.054.256 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID101036318 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J267.024K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13314936 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
1014f537-a41c-46c8-9ff0-f818a51d70dd Environmental → Air → Aircraft cruise height EF 3.1 kg 2
98618883-fbc7-479d-9782-239d7c1076b9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
563ae6bb-fcd9-429c-a95b-ec6972e3563f Environmental → Air → Indoor EF 3.1 kg 2
0e125aab-037c-4e1c-a290-fc3f74e7fc25 Environmental → Air → Long-term EF 3.1 kg 0
6e24e190-314e-41ae-9a7e-d8eb2bab332a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4432395a-9903-4b66-b144-65efb8355575 Environmental → Air → Unknown EF 3.1 kg 2
636b667b-654f-4f70-9645-4dee06cb9601 Environmental → Ground → Agricultural EF 3.1 kg 2
fbb48ac8-ae7d-47a8-a483-4db26442aa51 Environmental → Ground → Non-agricultural EF 3.1 kg 2
945d4778-9a7f-449b-9825-2227dfc4eab4 Environmental → Ground → Unknown EF 3.1 kg 2
b3f9fcc6-a403-49a1-9dc3-f23e89cb6bf7 Environmental → Water → Long-term EF 3.1 kg 0
c2d10492-de45-4e75-a12d-eabfaca5b336 Environmental → Water → Ocean EF 3.1 kg 2
4df20eb0-d4ae-48bf-9c9e-a98408e79e2c Environmental → Water → Surface water EF 3.1 kg 2
f5164285-1f87-4258-90bd-86e3d17a8046 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 
{
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    {
      "@value": "17α-(3-Hydroxypropyl)-17-hydroxyandrost-4-en-3-one",
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    },
    {
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}

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