(2S,7R,11R,14R,15R)-14-[(2R)-7-hydroxy-5-methyl-6-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-en-5-one

• ChemBase ID: 304668
• Molecular Formular: C31H50O2
• Molecular Mass: 454.7275
• Monoisotopic Mass: 454.38108084
• SMILES: C1C(=O)C([C@H]2[C@](C1)(C1=C(CC2)[C@]2([C@](CC1)([C@H](CC2)[C@@H](CCC(C(=C)CO)C)C)C)C)C)(C)C
• Canonical SMILES: OCC(=C)C(CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C
• InChI: InChI=1S/C31H50O2/c1-20(22(3)19-32)9-10-21(2)23-13-17-31(8)25-11-12-26-28(4,5)27(33)15-16-29(26,6)24(25)14-18-30(23,31)7/h20-21,23,26,32H,3,9-19H2,1-2,4-8H3/t20?,21-,23-,26+,29-,30-,31+/m1/s1
• InChIKey: RNCJDYDLUCUCNQ-BIGDJZJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7R,11R,14R,15R)-14-[(2R)-7-hydroxy-5-methyl-6-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-5-one
• IUPAC Traditional name: (2S,7R,11R,14R,15R)-14-[(2R)-7-hydroxy-5-methyl-6-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-5-one
• Synonyms: BBP00911

CALCULATED PROPERTIES

• Acid pKa: 16.910435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.334382
• LogD (pH = 7.4): 7.334382
• Log P: 7.334382
• Molar Refractivity: 138.9732 cm^3
• Polarizability: 55.16036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.