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Abiraterone

CAT: 1596-AR-A00995-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A00995-04Size:100 Units
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CAS Number
154229-19-3
Synonyms
(3β) -17- (3-Pyridinyl) androsta-5,16-dien-3-ol
Molecular Formula
C24H31NO
Molecular Weight
349.51
API Name
Abiraterone

Chemical Information

Abiraterone

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.

CAS Number154229-19-3
PubChem CID132971
IUPAC Name(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 FormulaC24H31NO
Molecular Weight349.5
XLogP4.6
Topological Polar Surface Area33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity636
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O
InChI
InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey
GZOSMCIZMLWJML-VJLLXTKPSA-N
Chemical Structure
2D Structure
2D structure of Abiraterone
CAS: 154229-19-3
CID: 132971
Formula: C24H31NO
MW: 349.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.5
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass349.240564612
Monoisotopic Mass349.240564612
Topological Polar Surface Area33.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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