(2S,7S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl benzoate

• ChemBase ID: 119579
• Molecular Formular: C28H38O4
• Molecular Mass: 438.59892
• Monoisotopic Mass: 438.2770097
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)CCC1OC(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C28H38O4/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/h4-8,20-25H,9-17H2,1-3H3/t20-,21?,22?,23?,24?,25?,27-,28-/m0/s1
• InChIKey: MCVIVMYFDOKJSH-CMTFBUFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl benzoate
• IUPAC Traditional name: (2S,7S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl benzoate
• Synonyms: (5S,10S,13S)-3-acetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate

Database IDs

• PubChem SID: 162107835
• PubChem CID: 16394594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.140182
• LogD (pH = 7.4): 6.140182
• Log P: 6.140182
• Molar Refractivity: 123.6047 cm^3
• Polarizability: 49.428753 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false