(2R,4aS,6aS,6bR,8aR,12aR,12bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase编号: 119444
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: C12=CC[C@H]3[C@]([C@@]1(CC[C@@]1(C2C([C@@H](CC1)C)C)C(=O)O)C)(CC[C@@H]1[C@@]3(CCC(C1(C)C)O)C)C
• Canonical SMILES: C[C@@H]1CC[C@]2(C(C1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(C1(C)C)O)C(=O)O
• InChI: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19?,21+,22-,23?,24?,27+,28-,29-,30+/m1/s1
• InChIKey: WCGUUGGRBIKTOS-SKBOKNTFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4aS,6aS,6bR,8aR,12aR,12bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC传统名: (2R,4aS,6aS,6bR,8aR,12aR,12bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• 别名: (2R,4aS,6aS,6bR,8aR,12aR,12bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

登记号

• PubChem SID: 162107597
• PubChem CID: 16394554

理论计算性质

• Acid pKa: 4.744127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.7564616
• LogD (pH = 7.4): 3.9795034
• Log P: 6.581805
• 摩尔折射率: 133.698 cm^3
• 极化性: 53.23124 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false