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

• ChemBase编号: 119608
• 分子式: C28H32O15
• 平均质量: 608.54468
• 单一同位素质量: 608.17412032
• SMILES: c12c(=O)cc(oc1cc(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)O)O)O)O)O)O)cc2O)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1
• InChIKey: GZSOSUNBTXMUFQ-CFTHMCTFSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
• 别名: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chrome n-4-one

登记号

• PubChem SID: 162108079
• PubChem CID: 7163184

理论计算性质

• Acid pKa: 8.475596
• 质子受体: 15
• 质子供体: 8
• LogD (pH = 5.5): -0.4434314
• LogD (pH = 7.4): -0.47794226
• Log P: -0.4429759
• 摩尔折射率: 142.3911 cm^3
• 极化性: 56.485394 Å^3
• 极化表面积: 234.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds