(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)amino]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 207747
• 分子式: C19H29NO11
• 平均质量: 447.43366
• 单一同位素质量: 447.17406075
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)Nc1ccc(cc1)OC)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Nc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C19H29NO11/c1-28-9-4-2-8(3-5-9)20-18-15(26)14(25)17(11(7-22)29-18)31-19-16(27)13(24)12(23)10(6-21)30-19/h2-5,10-27H,6-7H2,1H3/t10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1
• InChIKey: INVGOWRUVVHOKW-BAGUKLQFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263657
• PubChem CID: 16401915

理论计算性质

• Acid pKa: 12.015224
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): -2.8964453
• LogD (pH = 7.4): -2.8964555
• Log P: -2.896445
• 摩尔折射率: 102.7904 cm^3
• 极化性: 41.376125 Å^3
• 极化表面积: 190.56 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