N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl]acetamide

• ChemBase编号: 189161
• 分子式: C21H25NO8
• 平均质量: 419.4251
• 单一同位素质量: 419.15801677
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2oc(=O)c3c(c2cc1)CCCC3)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCCC2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C21H25NO8/c1-10(24)22-17-19(26)18(25)16(9-23)30-21(17)28-11-6-7-13-12-4-2-3-5-14(12)20(27)29-15(13)8-11/h6-8,16-19,21,23,25-26H,2-5,9H2,1H3,(H,22,24)/t16-,17-,18-,19-,21-/m1/s1
• InChIKey: SWXRGEVQPIRDCT-DRJBRKBZSA-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-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl]acetamide

登记号

• PubChem SID: 164245071
• PubChem CID: 11873968

理论计算性质

• Acid pKa: 11.87783
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.04404714
• LogD (pH = 7.4): 0.044034563
• Log P: 0.044047527
• 摩尔折射率: 102.8141 cm^3
• 极化性: 40.913036 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