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

• ChemBase ID: 119276
• Molecular Formular: C28H36O4
• Molecular Mass: 436.58304
• Monoisotopic Mass: 436.26135963
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1OC(=O)c1ccccc1)C)C[C@@H](OC(=O)C)CC2)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2OC(=O)c2ccccc2)C)C1)C
• InChI: InChI=1S/C28H36O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-9,21-25H,10-17H2,1-3H3/t21-,22-,23-,24-,25-,27-,28-/m0/s1
• InChIKey: JVRUDYNTKOCRNP-ARZCWHKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107470
• PubChem CID: 3034877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7346025
• LogD (pH = 7.4): 5.7346025
• Log P: 5.7346025
• Molar Refractivity: 124.4547 cm^3
• Polarizability: 49.188034 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false