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

• ChemBase编号: 1765
• 分子式: C20H38O11
• 平均质量: 454.50912
• 单一同位素质量: 454.24141204
• SMILES: CCCCCCC[C@@H](O)C[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
• Canonical SMILES: CCCCCCC[C@H](C[C@@H]1O[C@@]([C@@H]([C@H]1O)O)(CO)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12+,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1
• InChIKey: IMFJFQAURAFEAH-WXZRAZJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: 2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol

登记号

• PubChem SID: 160965221; 46507361
• PubChem CID: 46936281

理论计算性质

JChem

• Acid pKa: 11.848675
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -1.3069347
• LogD (pH = 7.4): -1.30695
• Log P: -1.3069345
• 摩尔折射率: 105.5873 cm^3
• 极化性: 43.431366 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.81
• LOG S: -1.48
• 溶解度: 1.50e+01 g/l

详细说明

DrugBank - DB01998

Drug information: experimental