(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 119792
• 分子式: C29H36O15
• 平均质量: 624.58714
• 单一同位素质量: 624.20542045
• SMILES: c12C(=O)C[C@H](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)OC
• Canonical SMILES: COc1ccc(cc1OC)[C@@H]1CC(=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/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26-,27+,28+,29+/m0/s1
• InChIKey: GUMSHIGGVOJLBP-CNWCPACPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
• 别名: (S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-on e

登记号

• PubChem SID: 162107917
• PubChem CID: 16394721

理论计算性质

• Acid pKa: 9.835383
• 质子受体: 15
• 质子供体: 7
• LogD (pH = 5.5): -0.16868283
• LogD (pH = 7.4): -0.17024095
• Log P: -0.16866294
• 摩尔折射率: 145.2493 cm^3
• 极化性: 58.561905 Å^3
• 极化表面积: 223.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false