(1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,11-dihydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-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: 305801
• 分子式: C39H54O7
• 平均质量: 634.84186
• 单一同位素质量: 634.38695407
• 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@@]1(C)O)C)C)C)C)(C)C)OC(=O)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
• InChIKey: BZORLJPADUHVJE-QWBBESJSSA-N

名称和登记号

名称

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

登记号

• CAS号: 121064-78-6

理论计算性质

• Acid pKa: 4.6434097
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 6.087685
• LogD (pH = 7.4): 4.3060246
• Log P: 6.999974
• 摩尔折射率: 178.2132 cm^3
• 极化性: 70.167046 Å^3
• 极化表面积: 124.29 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