[(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamidooxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 165876
• 分子式: C26H38N2O15
• 平均质量: 618.58432
• 单一同位素质量: 618.22721853
• SMILES: C1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)C[C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C26H38N2O15/c1-11(29)27-21-19(38-15(5)33)8-18(9-36-13(3)31)41-25(21)43-23-20(10-37-14(4)32)42-26(40-17(7)35)22(28-12(2)30)24(23)39-16(6)34/h18-26H,8-10H2,1-7H3,(H,27,29)(H,28,30)/t18-,19-,20+,21+,22+,23+,24+,25-,26+/m0/s1
• InChIKey: CBPIQIXAEQMDPR-ZKCIHQBLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamidooxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamidooxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• 别名: 2-(Acetylamino)-2-deoxy-4-O-[3,6-di-O-acetyl-2-(acetylamino)-2,4-dideoxy-β-D-xylo-hexopyranosyl]-D-glucopyranose 1,3,6-Triacetate; 4-Deoxy-β-D-chitobiose Peracetate

登记号

• CAS号: 1228931-51-8
• PubChem SID: 162260009
• PubChem CID: 71315436

理论计算性质

• Acid pKa: 11.836497
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -2.3835242
• LogD (pH = 7.4): -2.3835375
• Log P: -2.3835235
• 摩尔折射率: 135.1997 cm^3
• 极化性: 56.035877 Å^3
• 极化表面积: 217.39 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid