(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,6a,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: 304653
• 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)CC[C@H]([C@@H]1C)COC(=O)/C=C/c1ccc(cc1)O)C)C)C)(C)C)O
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)O)OC[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)CC[C@@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C39H54O6/c1-24-26(23-45-32(42)14-9-25-7-10-27(40)11-8-25)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(41)35(2,3)29(36)16-19-38(30,37)6/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,26-,29-,30+,31-,33-,36-,37+,38+,39-/m0/s1
• InChIKey: KZEFHUMSFIGJBU-BFDBMYDBSA-N

名称和登记号

名称

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

登记号

• CAS号: 260393-05-3

理论计算性质

• Acid pKa: 4.486317
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 6.900828
• LogD (pH = 7.4): 5.1290865
• Log P: 7.953406
• 摩尔折射率: 177.0983 cm^3
• 极化性: 69.54435 Å^3
• 极化表面积: 104.06 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