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

• ChemBase编号: 80886
• 分子式: C23H34N2O11
• 平均质量: 514.52286
• 单一同位素质量: 514.21625992
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](OCc2ccccc2)O[C@@H]1CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C23H34N2O11/c1-11(28)24-16-19(31)18(30)14(8-26)34-23(16)36-21-15(9-27)35-22(17(20(21)32)25-12(2)29)33-10-13-6-4-3-5-7-13/h3-7,14-23,26-27,30-32H,8-10H2,1-2H3,(H,24,28)(H,25,29)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
• InChIKey: YKIHNKSMASHGRS-LQNYZTQFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: GlcNAcβ1-4GlcNAc-β-O-Bn; Benzyl N,N'-Diacetyl-β-chitobioside; GLCNAC1-b-4GLCNAC-b-O-BN; Benzyl-N,N'-diacetyl-betachitobioside

登记号

• CAS号: 19272-52-7
• MDL号: MFCD00269927
• PubChem SID: 162068005
• PubChem CID: 10791913

理论计算性质

• Acid pKa: 11.945449
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -2.911846
• LogD (pH = 7.4): -2.911857
• Log P: -2.9118457
• 摩尔折射率: 119.9031 cm^3
• 极化性: 48.751656 Å^3
• 极化表面积: 196.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid
• 熔点: 248-256°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant