(1S,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-phenylpropanoate

• ChemBase ID: 119270
• Molecular Formular: C27H34O3
• Molecular Mass: 406.55706
• Monoisotopic Mass: 406.25079495
• SMILES: [C@@]12([C@H]([C@H]3[C@@H](C4C(=CC(=O)CC4)CC3)CC2)CC[C@@H]1OC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CCC12)CCc1ccccc1
• InChI: InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21?,22-,23-,24+,25+,27+/m1/s1
• InChIKey: UBWXUGDQUBIEIZ-DDYORMMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-phenylpropanoate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-phenylpropanoate
• Synonyms: (8R,9S,13S,14S,17S)-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl 3-phenylpropanoate

Database IDs

• PubChem SID: 162107466
• PubChem CID: 16394511

CALCULATED PROPERTIES

• Acid pKa: 19.278885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.78541
• LogD (pH = 7.4): 5.78541
• Log P: 5.78541
• Molar Refractivity: 118.4291 cm^3
• Polarizability: 46.689083 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false