chempirical

Abiraterone

C24H31NOCAS 154229-19-3349.52 g/mol

Open in Covalent MOL file
OHN
AlcoholAlkene

Properties

Molecular formula
C24H31NO
Molar mass
349.52 g/mol
Exact mass
349.2406 Da
Melting point
227–228 °C
logP
5.40Crippen estimate
Polar surface area
33.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1
Stereocentres
R, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number
154229-19-3
SMILES
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey
GZOSMCIZMLWJML-VJLLXTKPSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3β)-
  • (3β)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol
  • CB 7598
  • 17-(3-Pyridinyl)-androsta-5,16-dien-3β-ol

Work with Abiraterone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Abiraterone acetate154229-18-268 % similar Galeterone851983-85-254 % similar 16-Dehydropregnenolone1162-53-454 % similar Dehydroepiandrosterone53-43-052 % similar Androstenediol521-17-552 % similar Methandriol521-10-851 % similar 17-Hydroxypregnenolone387-79-149 % similar Pregnenolone145-13-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook