N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]oxan-3-yl]acetamide

• ChemBase编号: 189273
• 分子式: C24H25NO8
• 平均质量: 455.4572
• 单一同位素质量: 455.15801677
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)cc2)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccccc2)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C24H25NO8/c1-12-19(14-6-4-3-5-7-14)21(28)16-9-8-15(10-17(16)31-12)32-24-20(25-13(2)27)23(30)22(29)18(11-26)33-24/h3-10,18,20,22-24,26,29-30H,11H2,1-2H3,(H,25,27)/t18-,20-,22-,23-,24-/m1/s1
• InChIKey: NTSAVLDATFYUQZ-YFBZVTLSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]oxan-3-yl]acetamide

登记号

• PubChem SID: 164245183
• PubChem CID: 12044180

理论计算性质

• Acid pKa: 11.860934
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.67997205
• LogD (pH = 7.4): 0.679959
• Log P: 0.67997247
• 摩尔折射率: 116.7859 cm^3
• 极化性: 45.62817 Å^3
• 极化表面积: 134.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds