N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 4233
• 分子式: C20H35NO15
• 平均质量: 529.4896
• 单一同位素质量: 529.20066943
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)NC(=O)C
• InChI: InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
• InChIKey: PHTAQVMXYWFMHF-QVPNGJTFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: h type ii trisaccharide
• 别名: H TYPE II TRISACCHARIDE

登记号

• PubChem SID: 46508022; 160967665
• PubChem CID: 5288910

理论计算性质

JChem

• Acid pKa: 11.44474
• 质子受体: 15
• 质子供体: 10
• LogD (pH = 5.5): -5.7153363
• LogD (pH = 7.4): -5.715374
• Log P: -5.715336
• 摩尔折射率: 110.3076 cm^3
• 极化性: 46.311768 Å^3
• 极化表面积: 257.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.29
• LOG S: -0.45
• 溶解度: 1.86e+02 g/l

详细说明

DrugBank - DB04678

Drug information: experimental