(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

• ChemBase编号: 181331
• 分子式: C31H36O16
• 平均质量: 664.60794
• 单一同位素质量: 664.20033507
• SMILES: c12c(=O)cc(oc2cc(c(c1O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)O)O)O)O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)OC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC
• InChI: InChI=1S/C31H36O16/c1-12-28(44-13(2)32)25(37)27(39)30(43-12)42-11-20-22(34)24(36)26(38)31(47-20)46-19-10-18-21(23(35)29(19)41-4)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22,24-28,30-31,34-39H,11H2,1-4H3/t12-,20+,22+,24-,25-,26+,27+,28-,30+,31+/m0/s1
• InChIKey: PXJGTASAGKWQQJ-NUBBFWLOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate
• IUPAC传统名: (2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

登记号

• PubChem SID: 164237241
• PubChem CID: 9986888

理论计算性质

• Acid pKa: 9.088097
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): 0.14393246
• LogD (pH = 7.4): 0.13530716
• Log P: 0.14404356
• 摩尔折射率: 156.0249 cm^3
• 极化性: 62.229237 Å^3
• 极化表面积: 229.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds