(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-(hydroxymethyl)-1,6a,6b,9,9,12a-hexamethyl-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: 304654
• 分子式: C30H48O4
• 平均质量: 472.69972
• 单一同位素质量: 472.35526002
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@H]1C)CO)C)C)C)(C)C)O
• Canonical SMILES: OC[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-18-19(17-31)9-14-30(25(33)34)16-15-28(5)20(24(18)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
• InChIKey: UBLKZBSRTSLNTC-RRHGHHQTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-(hydroxymethyl)-1,6a,6b,9,9,12a-hexamethyl-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: (1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-(hydroxymethyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• 别名: 30-Hydroxyursolic acid; Rubifolic acid

登记号

• CAS号: 80489-65-2

理论计算性质

• Acid pKa: 4.644745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.3120074
• LogD (pH = 7.4): 2.5345733
• Log P: 5.2230806
• 摩尔折射率: 135.5497 cm^3
• 极化性: 53.8447 Å^3
• 极化表面积: 77.76 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: Powder