(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,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,14,14a,14b-icosahydropicene-3,14-diol

• ChemBase编号: 305501
• 分子式: C30H50O2
• 平均质量: 442.7168
• 单一同位素质量: 442.38108084
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=C[C@H]1O)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(C)C)O
• Canonical SMILES: O[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1
• InChIKey: UBUHIKQRNDOKCZ-JABDUKPASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,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,14,14a,14b-icosahydropicene-3,14-diol
• IUPAC传统名: 11α-hydroxy-β-amyrin
• 别名: Olean-12-ene-3,11-diol

登记号

• CAS号: 5282-14-4

理论计算性质

• Acid pKa: 19.489433
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.2502837
• LogD (pH = 7.4): 6.2502837
• Log P: 6.2502837
• 摩尔折射率: 133.3458 cm^3
• 极化性: 53.36447 Å^3
• 极化表面积: 40.46 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