N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-4a,8a-dihydro-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide

• ChemBase编号: 224385
• 分子式: C18H23NO8
• 平均质量: 381.37712
• 单一同位素质量: 381.1423667
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)OC1=CC2OC(=O)C=C(C2C=C1)C)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC2=CC3C(C=C2)C(=CC(=O)O3)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C18H23NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,11-13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t11?,12?,13-,15-,16-,17-,18-/m1/s1
• InChIKey: LLFCSUYBSLLXPO-KYHCGRAMSA-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-[(4-methyl-2-oxo-4a,8a-dihydro-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]oxan-3-yl]acetamide

登记号

• PubChem SID: 164280295
• PubChem CID: 11428967

理论计算性质

• Acid pKa: 12.259134
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.474402
• LogD (pH = 7.4): -1.4744071
• Log P: -1.4744016
• 摩尔折射率: 93.9837 cm^3
• 极化性: 36.37244 Å^3
• 极化表面积: 134.55 Å^2
• 可自由旋转的化学键: 4
• 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