Abiraterone
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular Identity
Abiraterone
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 132971
Abiraterone is a 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has a role as an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a 3beta-hydroxy-Delta(5)-steroid, a member of pyridines and a 3beta-sterol. It derives from a hydride of an androstane.
2D Structure
Properties
C24H31NO
Molecular Formula
349.50
Molecular Weight
g/mol
349.2406
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
33.1
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
636
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Abiraterone154229-19-3CB 7598CB-759817-(3-Pyridyl)androsta-5,16-dien-3beta-olCB7598Abiraterona17-(pyridin-3-yl)androsta-5,16-dien-3beta-olG819A456D0NSC-741232(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-olAndrosta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-CHEBI:68642DTXSID80879993
Data from PubChem (NCBI)
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