(7S)-5-(acetyloxy)-8-bromo-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl benzoate

• ChemBase ID: 83666
• Molecular Formular: C28H37BrO5
• Molecular Mass: 533.49438
• Monoisotopic Mass: 532.18243628
• SMILES: O(C1C2(CCC3C(C2CC1)CC([C@]1(C3(CCC(C1)OC(=O)C)C)O)Br)C)C(=O)c1ccccc1
• Canonical SMILES: CC(=O)OC1CCC2([C@](C1)(O)C(Br)CC1C2CCC2(C1CCC2OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C28H37BrO5/c1-17(30)33-19-11-14-27(3)22-12-13-26(2)21(20(22)15-23(29)28(27,32)16-19)9-10-24(26)34-25(31)18-7-5-4-6-8-18/h4-8,19-24,32H,9-16H2,1-3H3/t19?,20?,21?,22?,23?,24?,26?,27?,28-/m1/s1
• InChIKey: TZBBEXALLZOART-MOZYTHPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-5-(acetyloxy)-8-bromo-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl benzoate
• IUPAC Traditional name: (7S)-5-(acetyloxy)-8-bromo-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl benzoate
• Synonyms: 3-(acetyloxy)-6-bromo-5-hydroxy-10,13-dimethylperhydrocyclopenta[a]phenanthren-17-yl benzoate

Database IDs

• MDL Number: MFCD00178284
• PubChem SID: 162070783
• PubChem CID: 44118974

CALCULATED PROPERTIES

• Acid pKa: 13.46276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.373272
• LogD (pH = 7.4): 5.3732715
• Log P: 5.373272
• Molar Refractivity: 132.4852 cm^3
• Polarizability: 52.717186 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false