[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

• ChemBase编号: 304853
• 分子式: C29H38O17
• 平均质量: 658.60182
• 单一同位素质量: 658.21089976
• SMILES: c1c(cc(c(c1OC)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(COC(=O)c1cc(c(c(c1)OC)O)OC)O
• Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)COC(=O)c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC
• InChI: InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1
• InChIKey: JXFLXUHEPVEMKK-UTDQSPDHSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• IUPAC传统名: [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• 别名: 5''-O-Syringoylkelampayoside A

登记号

• CAS号: 1014974-98-1

理论计算性质

• Acid pKa: 8.434534
• 质子受体: 16
• 质子供体: 6
• LogD (pH = 5.5): -0.4720089
• LogD (pH = 7.4): -0.5095397
• Log P: -0.47150847
• 摩尔折射率: 150.9724 cm^3
• 极化性: 60.81459 Å^3
• 极化表面积: 230.75 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder