(1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 303987
• 分子式: C30H50O4
• 平均质量: 474.7156
• 单一同位素质量: 474.37091008
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C)C)(C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@@]3(C)CCC(=O)C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C
• InChI: InChI=1S/C30H50O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-21,23-24,31,33H,9-17H2,1-8H3/t18-,19+,20-,21+,23+,24-,27-,28+,29+,30-/m0/s1
• InChIKey: MOCDJPYINJXPKU-BDSQRYQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• 别名: 12β-Hydroxyocotillone; 20S,24R-Epoxydammara-12β,25-diol-3-one

登记号

• CAS号: 25279-15-6

理论计算性质

• Acid pKa: 14.224535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.11673
• LogD (pH = 7.4): 5.11673
• Log P: 5.11673
• 摩尔折射率: 135.2511 cm^3
• 极化性: 54.340694 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Solid