(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,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: 305425
• 分子式: C39H54O7
• 平均质量: 634.84186
• 单一同位素质量: 634.38695407
• 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)COC(=O)/C=C/c1ccc(c(c1)O)O)C)C)(C)C)O
• Canonical SMILES: O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,31-,36-,37+,38-,39-/m0/s1
• InChIKey: IZCSLJUDQLFLNO-YYGQYJBBSA-N

名称和登记号

名称

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

登记号

• CAS号: 55497-79-5

理论计算性质

• Acid pKa: 4.486448
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 6.6883364
• LogD (pH = 7.4): 4.9142685
• Log P: 7.7408223
• 摩尔折射率: 178.9287 cm^3
• 极化性: 70.15321 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder