[(1R,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

• ChemBase编号: 306176
• 分子式: C30H32O12
• 平均质量: 584.56788
• 单一同位素质量: 584.18937646
• SMILES: [C@]12(C[C@H]3[C@]4(C[C@@]1(O[C@H](O4)C23COC(=O)c1ccccc1)C)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1
• Canonical SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@@]12C[C@@H]3C2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O
• InChI: InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28?,29-,30+/m1/s1
• InChIKey: LATYEZNGPQKAIK-VNVBOSDNSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^2,^5.0^3,^8]decan-2-yl]methyl benzoate
• IUPAC传统名: [(1R,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^2,^5.0^3,^8]decan-2-yl]methyl benzoate
• 别名: Benzoylpaeoniflorin

登记号

• CAS号: 38642-49-8

理论计算性质

• Acid pKa: 11.544161
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 2.1087494
• LogD (pH = 7.4): 2.1087186
• Log P: 2.1087499
• 摩尔折射率: 139.1257 cm^3
• 极化性: 56.369675 Å^3
• 极化表面积: 170.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder