(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编号: 304668
• 分子式: C31H50O2
• 平均质量: 454.7275
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: BBP00911

理论计算性质

• Acid pKa: 16.910435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.334382
• LogD (pH = 7.4): 7.334382
• Log P: 7.334382
• 摩尔折射率: 138.9732 cm^3
• 极化性: 55.16036 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Cryst.