15beta-Hydroxycyproterone acetate
Basic information
- CAS
114884-50-3- Standard SMILES
CC(=O)O[C@]1(C(C)=O)CC(O)[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
HRANPRDGABOKNQ-RXHWKJIASA-N- Molecular formula
- C24H29ClO5
- Average molar mass
- 432.9 g/mol
- Monoisotopic mass
- 432.1703517
Overview
15beta-hydroxycyproterone acetate is a corticosteroid hormone.
Names & identifiers
- Preferred name
- 15beta-Hydroxycyproterone acetate
- IUPAC
- [(1S,2S,11R,12S,15R,16S)-15-acetyl-9-chloro-13-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
- English name
- 15-hydroxycyproterone acetate
- Molecular formula
- C24H29ClO5
- Molecular weight
- 432.94
Names & synonyms
15beta-Hydroxycyproterone acetate[(1S,2S,11R,12S,15R,16S)-15-acetyl-9-chloro-13-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetateDTXSID40921528CHEBI:19719715 beta-hydroxycyproterone acetate(1R,3aS,3bR,8bS,8cS,10aS)-1-Acetyl-5-chloro-3-hydroxy-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate1-Acetyl-5-chloro-3-hydroxy-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate15-hydroxycyproterone acetateCyproterone Acetate Impurity 33'H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-6-chloro-1,2-dihydro-15-hydroxy-, (1β,2β)- (9CI)
Database identifiers
- CAS
114884-50-3- PubChem CID
- 196706
- DTXSID
DTXSID40921528- ChEBI
CHEBI:197197
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 936
Physicochemical properties
- Boiling point
- 557.9 · 557.9±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 13.74 · 13.74±0.70(Predicted)
- FDA UNII
- 54 AF4JYT3F · 54AF4JYT3F
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
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Related reactions
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Compound notes
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