[(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl benzoate

• ChemBase编号: 306353
• 分子式: C32H38O7
• 平均质量: 534.63992
• 单一同位素质量: 534.26175356
• SMILES: [C@H]1(C(=C[C@@H]2C(=O)[C@@]3([C@]1([C@H](C(=C3)C)OC(=O)/C(=C\C)/C)O)[C@@H](C[C@@H]1[C@H]2[C@@]1(COC(=O)c1ccccc1)C)C)C)O
• Canonical SMILES: C/C=C(\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)[C@@]1(C)COC(=O)c1ccccc1)C)C)/C
• InChI: InChI=1S/C32H38O7/c1-7-17(2)28(35)39-27-19(4)15-31-20(5)14-23-24(22(26(31)34)13-18(3)25(33)32(27,31)37)30(23,6)16-38-29(36)21-11-9-8-10-12-21/h7-13,15,20,22-25,27,33,37H,14,16H2,1-6H3/b17-7-/t20-,22+,23-,24+,25-,27+,30-,31+,32+/m1/s1
• InChIKey: WVAZHRRKTVJOSL-MESUKFDCSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0^1,^5.0^1^0,^1^2]pentadeca-2,7-dien-11-yl]methyl benzoate
• IUPAC传统名: [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0^1,^5.0^1^0,^1^2]pentadeca-2,7-dien-11-yl]methyl benzoate
• 别名: BBP03183

理论计算性质

• Acid pKa: 12.135361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.000905
• LogD (pH = 7.4): 5.000897
• Log P: 5.000905
• 摩尔折射率: 147.6787 cm^3
• 极化性: 57.39616 Å^3
• 极化表面积: 110.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder