3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one

HCID 246205

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Basic information

CAS: 6951-91-3
Standard SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: QIVOTMOKECOCJC-OCBUSJJZSA-N
Molecular formula: C21H34O3
Average molar mass: 334.5 g/mol
Monoisotopic mass: 334.25079494

Overview

3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one is a corticosteroid hormone.

Names & identifiers

Preferred name: 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one
IUPAC: 1-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Names & synonyms

3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one6951-91-31-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanoneCHEMBL3137800CHEBI:79892NSC58849NSC-588493alpha,12alpha-dihydroxy-5beta-pregnan20-oneQ27149044Pregnan-20-one,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-

Database identifiers

CAS: 6951-91-3
PubChem CID: 246205
ChEMBL: CHEMBL3137800
ChEBI: CHEBI:79892
Nikkaji: J322.215B

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 24
Formal charge: 0
Complexity: 531

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