(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,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: 306065
• 分子式: C39H54O6
• 平均质量: 618.84246
• 单一同位素质量: 618.39203945
• 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)CCC(C1)(C)C)C)C)C)(C)C)OC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(26(39)23-34)10-12-30-36(5)16-15-31(35(3,4)29(36)14-17-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26-,29-,30+,31-,36-,37+,38+,39-/m0/s1
• InChIKey: OJEUMHQEAMVIBI-SBXAJAQGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,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: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• 别名: 3-O-Caffeoyloleanolic acid

登记号

• CAS号: 97534-10-6

理论计算性质

• Acid pKa: 4.744244
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 8.196279
• LogD (pH = 7.4): 6.4127574
• Log P: 9.021593
• 摩尔折射率: 177.154 cm^3
• 极化性: 69.53042 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder