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

• ChemBase编号: 173195
• 分子式: C23H40N2O15
• 平均质量: 584.5681
• 单一同位素质量: 584.24286859
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C)OC)NC(=O)C)O)NC(=O)C)O)O
• Canonical SMILES: CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O
• InChI: InChI=1S/C23H40N2O15/c1-7-14(29)18(33)19(34)23(37-7)36-6-11-20(17(32)13(25-9(3)28)21(35-4)39-11)40-22-12(24-8(2)27)16(31)15(30)10(5-26)38-22/h7,10-23,26,29-34H,5-6H2,1-4H3,(H,24,27)(H,25,28)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22-,23+/m0/s1
• InChIKey: URUYQHNAKBFGTD-PRXOSTTASA-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)-5-acetamido-4-hydroxy-6-methoxy-2-({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)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)-5-acetamido-4-hydroxy-6-methoxy-2-({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: GlcNAc1-b-4[Fuc1-α-6]GlcNAc-b-O-Me; Methyl 2-Acetamido-4-O-(2-acetamido-2-deoxy-β-D-gluco- pyranosyl)-2-deoxy-6-O-(α-L-fucopyranosyl)-β-D-glucopyranoside

登记号

• CAS号: 97242-84-7
• PubChem SID: 164229105
• PubChem CID: 14630421

理论计算性质

• Acid pKa: 11.666613
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -5.3602448
• LogD (pH = 7.4): -5.360266
• Log P: -5.3602443
• 摩尔折射率: 126.1601 cm^3
• 极化性: 52.434082 Å^3
• 极化表面积: 255.19 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: Water
• 外观: White to Off-White Solid
• 熔点: 285-287°C

安全信息

• 保存条件: -20°C Freezer

参考文献

• Carb. Res., 103, 15 (1982)