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

• ChemBase编号: 204609
• 分子式: C26H28O16
• 平均质量: 596.49092
• 单一同位素质量: 596.13773482
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)OC1[C@@H]([C@H]([C@@H]([C@H](O1)COC1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)c1cc(c(cc1)O)O)O
• Canonical SMILES: O[C@H]1C(O[C@@H]([C@H]([C@@H]1O)O)COC1OC[C@@H]([C@@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C26H28O16/c27-10-2-1-8(3-11(10)28)24-21(35)19(33)16-12(29)4-9(5-14(16)41-24)40-26-23(37)20(34)18(32)15(42-26)7-39-25-22(36)17(31)13(30)6-38-25/h1-5,13,15,17-18,20,22-23,25-32,34-37H,6-7H2/t13-,15+,17-,18+,20-,22+,23+,25?,26?/m0/s1
• InChIKey: CKTYBTRYMOEPOK-TVJKUZCUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

登记号

• PubChem SID: 164260519
• PubChem CID: 16401175

理论计算性质

• Acid pKa: 7.977494
• 质子受体: 16
• 质子供体: 10
• LogD (pH = 5.5): -1.2537057
• LogD (pH = 7.4): -1.3577577
• Log P: -1.2522694
• 摩尔折射率: 135.4574 cm^3
• 极化性: 53.4786 Å^3
• 极化表面积: 265.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds