(2R,3R,4R,5S,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxy-3,5-dimethoxybenzoate

• ChemBase编号: 305411
• 分子式: C36H38O20
• 平均质量: 790.67492
• 单一同位素质量: 790.19564362
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)OC(=O)c1cc(c(c(c1)OC)O)OC)O)C)O)O)O)c1cc(c(cc1)O)O)O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)C(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]1O)C
• InChI: InChI=1S/C36H38O20/c1-12-24(41)32(55-34(48)14-7-20(49-2)25(42)21(8-14)50-3)30(47)35(52-12)51-11-22-26(43)28(45)29(46)36(54-22)56-33-27(44)23-18(40)9-15(37)10-19(23)53-31(33)13-4-5-16(38)17(39)6-13/h4-10,12,22,24,26,28-30,32,35-43,45-47H,11H2,1-3H3/t12-,22+,24-,26-,28-,29+,30+,32+,35+,36-/m0/s1
• InChIKey: LOMRWTBYEBGQIJ-HGKZGIPSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxy-3,5-dimethoxybenzoate
• IUPAC传统名: (2R,3R,4R,5S,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxy-3,5-dimethoxybenzoate
• 别名: Heteronoside

登记号

• CAS号: 852638-61-0

理论计算性质

• Acid pKa: 6.368617
• 质子受体: 19
• 质子供体: 10
• LogD (pH = 5.5): 0.9526743
• LogD (pH = 7.4): -0.18600558
• Log P: 1.0076311
• 摩尔折射率: 184.8744 cm^3
• 极化性: 72.54237 Å^3
• 极化表面积: 310.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder