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

• ChemBase编号: 184568
• 分子式: C27H30O16
• 平均质量: 610.5175
• 单一同位素质量: 610.15338488
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)c1cc(c(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O)O)O)[C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C27H30O16/c1-8-17(33)19(35)21(37)26(39-8)42-24-15(7-28)41-27(22(38)20(24)36)43-25-18(34)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-22,24,26-33,35-38H,7H2,1H3/t8-,15-,17+,19-,20-,21-,22-,24+,26+,27+/m1/s1
• InChIKey: SKOCCRDVSSOREC-IFHHWCCPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240478
• PubChem CID: 16396012

理论计算性质

• Acid pKa: 6.4339614
• 质子受体: 16
• 质子供体: 10
• LogD (pH = 5.5): -0.91626626
• LogD (pH = 7.4): -1.8846226
• Log P: -0.868761
• 摩尔折射率: 140.1451 cm^3
• 极化性: 55.293434 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