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

• ChemBase编号: 305275
• 分子式: C30H46O4
• 平均质量: 470.68384
• 单一同位素质量: 470.33960995
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@H](C[C@H]([C@@H]1C)C(=O)O)O)C)C)C)C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](O)[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)CCC(=O)C1(C)C)C
• InChI: InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
• InChIKey: QGMNTKNSMLYTKS-BHHXOIJJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4S,4aR,6aS,6bR,8aR,12aR,12bR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
• IUPAC传统名: (1R,2R,4S,4aR,6aS,6bR,8aR,12aR,12bR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid
• 别名: 22-Hydroxy-3-oxo-12-ursen-30-oic acid

登记号

• CAS号: 173991-81-6

理论计算性质

• Acid pKa: 4.5543656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6674256
• LogD (pH = 7.4): 2.8940425
• Log P: 5.658555
• 摩尔折射率: 134.3653 cm^3
• 极化性: 53.29785 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder