(2R,5R,7R,10R,11R,14S,15R)-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-ol

• ChemBase编号: 181208
• 分子式: C30H52O3
• 平均质量: 460.73208
• 单一同位素质量: 460.39164552
• SMILES: [C@@]12([C@]3([C@@H]([C@@H]([C@]4(O[C@@H](C(O)(C)C)CC4)C)CC3)CCC1[C@@]1([C@H](C([C@@H](CC1)O)(C)C)CC2)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C
• InChI: InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22?,23-,24-,27+,28-,29-,30+/m1/s1
• InChIKey: RQBNSDSKUAGBOI-QGTBYXRQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R,7R,10R,11R,14S,15R)-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-ol
• IUPAC传统名: (2R,5R,7R,10R,11R,14S,15R)-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-ol

登记号

• PubChem SID: 164237118
• PubChem CID: 16395153

理论计算性质

• Acid pKa: 14.325329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.861967
• LogD (pH = 7.4): 5.861967
• Log P: 5.8619676
• 摩尔折射率: 134.4809 cm^3
• 极化性: 54.27637 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds