(3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicen-3-ol

• ChemBase编号: 305391
• 分子式: C30H48O
• 平均质量: 424.70152
• 单一同位素质量: 424.37051616
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(C1=CC=C3[C@]([C@@]1(CC2)C)(CC[C@@]1([C@H]3CC(CC1)(C)C)C)C)C)(C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
• InChI: InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22,24,31H,11-19H2,1-8H3/t21-,22-,24-,27+,28-,29+,30+/m0/s1
• InChIKey: FNKOKHZCQSJJOQ-LAPMKBIWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicen-3-ol
• IUPAC传统名: (3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-ol
• 别名: 9(11),12-Oleanadien-3-ol

登记号

• CAS号: 94530-87-7

理论计算性质

• Acid pKa: 19.553793
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.9975615
• LogD (pH = 7.4): 6.9975615
• Log P: 6.9975615
• 摩尔折射率: 132.7573 cm^3
• 极化性: 52.543045 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder