(2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

• ChemBase编号: 206306
• 分子式: C18H34O17
• 平均质量: 522.45236
• 单一同位素质量: 522.17959963
• SMILES: [C@@]1([C@@H](O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[C@@H]([C@H](O1)CO)O)(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO.O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C18H32O16.H2O/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17;/h5-17,19-29H,1-4H2;1H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17-,18-;/m1./s1
• InChIKey: CFXAVQUXSYFPDE-VWYSVTIISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• IUPAC传统名: (2R,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

登记号

• PubChem SID: 164262216
• PubChem CID: 52994003

理论计算性质

• Acid pKa: 11.86161
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -6.2996707
• LogD (pH = 7.4): -6.2996855
• Log P: -6.2996707
• 摩尔折射率: 101.1874 cm^3
• 极化性: 42.784054 Å^3
• 极化表面积: 268.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: H2O
• 分类: Genuine Natural Compounds