1-{[5,7-dihydroxy-2-(2-hydroxyphenyl)-4-oxo-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 182478
• 分子式: C33H39NO17
• 平均质量: 721.65926
• 单一同位素质量: 721.22179879
• SMILES: c1(c(oc2c(c1=O)c(cc(c2CN1C(C(=O)O)CCC1)O)O)c1c(O)cccc1)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)O
• Canonical SMILES: OC1C(O)C(OC(C1O)COC1OC(C)C(C(C1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2CN1CCCC1C(=O)O)O)c1ccccc1O
• InChI: InChI=1S/C33H39NO17/c1-12-21(38)24(41)26(43)32(48-12)47-11-19-22(39)25(42)27(44)33(49-19)51-30-23(40)20-18(37)9-17(36)14(10-34-8-4-6-15(34)31(45)46)28(20)50-29(30)13-5-2-3-7-16(13)35/h2-3,5,7,9,12,15,19,21-22,24-27,32-33,35-39,41-44H,4,6,8,10-11H2,1H3,(H,45,46)
• InChIKey: AXOURIXPLJKPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5,7-dihydroxy-2-(2-hydroxyphenyl)-4-oxo-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-{[5,7-dihydroxy-2-(2-hydroxyphenyl)-4-oxo-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164238388
• PubChem CID: 5939473

理论计算性质

• Acid pKa: 0.42063963
• 质子受体: 18
• 质子供体: 10
• LogD (pH = 5.5): -3.6708214
• LogD (pH = 7.4): -5.1852274
• Log P: -3.2603807
• 摩尔折射率: 170.0778 cm^3
• 极化性: 67.016525 Å^3
• 极化表面积: 285.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers & Conformers
• 分类: Rare Derivatives of Natural Compounds