(1S,2R,5S,10S,11S,14S,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 119287
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1C#N)C)C[C@@H](OC(=O)C)CC2)C
• Canonical SMILES: N#C[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C
• InChI: InChI=1S/C22H31NO2/c1-14(24)25-17-8-10-21(2)15(12-17)4-6-18-19-7-5-16(13-23)22(19,3)11-9-20(18)21/h4,16-20H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+,22-/m1/s1
• InChIKey: QUGXMPWNBWSXCH-LFCPWCDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14S,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: (3S,8S,9S,10R,13S,14S,17S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

Database IDs

• PubChem SID: 162107799
• PubChem CID: 11869564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7508073
• LogD (pH = 7.4): 3.7508073
• Log P: 3.7508073
• Molar Refractivity: 98.3364 cm^3
• Polarizability: 38.697987 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true