1-[(13S,14R)-13-bromo-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

• ChemBase ID: 83665
• Molecular Formular: C21H31BrO3
• Molecular Mass: 411.37304
• Monoisotopic Mass: 410.14565685
• SMILES: O[C@]1(C2(C(C3CC=C4C(C3CC2)(CCC(C4)O)C)C[C@@H]1Br)C)C(=O)C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3C[C@@H]([C@]2(O)C(=O)C)Br)C)C1)C
• InChI: InChI=1S/C21H31BrO3/c1-12(23)21(25)18(22)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,24-25H,5-11H2,1-3H3/t14?,15?,16?,17?,18-,19?,20?,21+/m0/s1
• InChIKey: QHGYFCMIYWBDBM-VJURLDOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(13S,14R)-13-bromo-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
• IUPAC Traditional name: 1-[(13S,14R)-13-bromo-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone
• Synonyms: 1-(16-bromo-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00178274
• PubChem SID: 162070782
• PubChem CID: 71299473

CALCULATED PROPERTIES

• Acid pKa: 11.94832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2991166
• LogD (pH = 7.4): 3.2991045
• Log P: 3.2991168
• Molar Refractivity: 102.5527 cm^3
• Polarizability: 40.22459 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true