4-{[(2S,3R,4S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]amino}benzoic acid

• ChemBase编号: 206471
• 分子式: C19H27NO12
• 平均质量: 461.41718
• 单一同位素质量: 461.15332531
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)OC1[C@H]([C@H]([C@H](O[C@@H]1CO)Nc1ccc(C(=O)O)cc1)O)O
• Canonical SMILES: OC[C@H]1O[C@H](Nc2ccc(cc2)C(=O)O)[C@@H]([C@@H](C1O[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C19H27NO12/c21-5-9-11(23)12(24)15(27)19(31-9)32-16-10(6-22)30-17(14(26)13(16)25)20-8-3-1-7(2-4-8)18(28)29/h1-4,9-17,19-27H,5-6H2,(H,28,29)/t9-,10-,11+,12-,13+,14-,15-,16?,17+,19+/m1/s1
• InChIKey: AFAYIWRMRJPNOB-PWSXTVLRSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,3R,4S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]amino}benzoic acid
• IUPAC传统名: 4-{[(2S,3R,4S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]amino}benzoic acid

登记号

• PubChem SID: 164262381
• PubChem CID: 16401611

理论计算性质

• Acid pKa: 4.690712
• 质子受体: 13
• 质子供体: 9
• LogD (pH = 5.5): -3.9522855
• LogD (pH = 7.4): -5.7301493
• Log P: -3.0811908
• 摩尔折射率: 103.5834 cm^3
• 极化性: 41.29931 Å^3
• 极化表面积: 218.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds