(1S,2R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-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: 304452
• 分子式: C30H48O4
• 平均质量: 472.69972
• 单一同位素质量: 472.35526002
• SMILES: [C@@H]1([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)C)C)C)C)(C)C)O)O
• Canonical SMILES: C[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)C[C@@H](O)[C@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
• InChIKey: HFGSQOYIOKBQOW-RFMFWNHYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-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: (1S,2R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-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: 2,3-Dihydroxyurs-12-en-28-oic acid; 3-Epicorosolic acid

登记号

• CAS号: 52213-27-1

理论计算性质

• Acid pKa: 4.7441254
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.681558
• LogD (pH = 7.4): 2.9045994
• Log P: 5.5069017
• 摩尔折射率: 135.0595 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: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder