chempirical

Abiraterone acetate

C26H33NO2CAS 154229-18-2391.56 g/mol

Open in Covalent MOL file
OON
AlkeneEster

Properties

Molecular formula
C26H33NO2
Molar mass
391.56 g/mol
Exact mass
391.2511 Da
Melting point
144–145 °C
logP
5.97Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2
Stereocentres
S, R, R, S, S, Sin SMILES atom order

Identifiers

CAS number
154229-18-2
SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey
UVIQSJCZCSLXRZ-UBUQANBQSA-N
InChI
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/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)-, acetate (ester), (3β)-
  • CB 7630
  • Zytiga
  • (3β)-17-(3-Pyridinyl)androsta-5,16-dien-3-yl acetate

Work with Abiraterone acetate

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

Abiraterone154229-19-368 % similar (3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate114611-53-962 % similar 16-Dehydropregnenolone acetate979-02-261 % similar 3β-Acetoxyandrost-5-en-17-one853-23-659 % similar Pregnenolone acetate1778-02-554 % similar (3β,16α)-3-(Acetyloxy)-16,17-epoxypregn-5-en-20-one34209-81-952 % similar (-)-Cholesteryl acetate604-35-351 % similar Cholesteryl benzoate604-32-046 % similar

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

Same formula

Fenretinide65646-68-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook