(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase ID: 289899
• Molecular Formular: C26H33NO2
• Molecular Mass: 391.54572
• Monoisotopic Mass: 391.2511293
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]3CC=C2C1)c1cccnc1
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cccnc2)C)C1)C
• 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
• InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• Synonyms: Abiraterone acetate

Database IDs

• CAS Number: 154229-18-2
• PubChem SID: 180675430
• PubChem CID: 9821849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3348007
• LogD (pH = 7.4): 4.405419
• Log P: 4.4064183
• Molar Refractivity: 116.4539 cm^3
• Polarizability: 45.55833 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%