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

• ChemBase编号: 89966
• 分子式: C14H25NO11
• 平均质量: 383.3484
• 单一同位素质量: 383.14276063
• SMILES: O[C@H]1[C@@H]([C@H]([C@H](O[C@H]1CO)O[C@H]1[C@@H]([C@H](OC([C@H]1O)O)CO)O)NC(=O)C)O
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
• InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6+,7+,8+,9+,10+,11-,12-,13?,14+/m0/s1
• InChIKey: IXWNIYCPCRHGAE-ORWWSWQQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide
• 别名: Pyranose GlcNAc1-b-3Man; 3-O-[2-Acetamido-2-deoxy-beta-D-glucopyranosyl]-D-mannopyranose

登记号

• CAS号: 210036-24-1
• MDL号: MFCD00797588
• PubChem SID: 162076821
• PubChem CID: 71299562

理论计算性质

• Acid pKa: 11.242035
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -4.9914107
• LogD (pH = 7.4): -4.991472
• Log P: -4.9914103
• 摩尔折射率: 79.438 cm^3
• 极化性: 33.212086 Å^3
• 极化表面积: 198.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 178-181°C

安全信息

• 保存注意事项: Harmful/Irritant