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

• ChemBase编号: 211488
• 分子式: C23H23NO9
• 平均质量: 457.43002
• 单一同位素质量: 457.13728132
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C23H23NO9/c1-11(26)24-20-22(30)21(29)18(10-25)33-23(20)31-13-7-14(27)19-15(28)9-16(32-17(19)8-13)12-5-3-2-4-6-12/h2-9,18,20-23,25,27,29-30H,10H2,1H3,(H,24,26)/t18-,20-,21-,22-,23-/m1/s1
• InChIKey: KCISTTKKOUVKBR-OKKOYFSCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267398
• PubChem CID: 16403895

理论计算性质

• Acid pKa: 8.515363
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.45373538
• LogD (pH = 7.4): 0.4223391
• Log P: 0.45415115
• 摩尔折射率: 114.1787 cm^3
• 极化性: 44.450684 Å^3
• 极化表面积: 154.78 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: Derivatives & analogs of Natural Compounds