Abiraterone

C₂₄H₃₁NOCAS 154229-19-3349.52 g/mol

Open in Covalent MOL file

Alcohol Alkene

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1
Stereocentres: R, S, R, S, S, Sin SMILES atom order

Hazards

Danger

H360 May damage fertility or the unborn child57.1% of notifiers
H360F May damage fertility71.4% of notifiers
H361 Suspected of damaging fertility or the unborn child28.6% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child14.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers
H400 Very toxic to aquatic life57.1% of notifiers
H410 Very toxic to aquatic life with long lasting effects71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P273, P280, P318, P319, P391, P405, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Abiraterone-D42122245-62-7Labelled

Similar compounds

Abiraterone acetate154229-18-268 % similar 17-Iodoandrosta-5,16-dien-3beta-ol32138-69-558 % similar Galeterone851983-85-254 % similar 16-Dehydropregnenolone1162-53-454 % similar Dehydroepiandrosterone53-43-052 % similar Androstenediol521-17-552 % similar Methandriol521-10-851 % similar Androstenone hydrazone63015-10-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook