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

• ChemBase编号: 103593
• 分子式: C32H54N4O21
• 平均质量: 830.78536
• 单一同位素质量: 830.32805477
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(=O)C)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)O)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C32H54N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
• InChIKey: PFZKWTWCVGDJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: N-Acetylgalactosamino-tetramer; NAGOS-4

登记号

• PubChem SID: 162105822
• PubChem CID: 4687495

理论计算性质

• Acid pKa: 11.342689
• 质子受体: 21
• 质子供体: 14
• LogD (pH = 5.5): -9.397187
• LogD (pH = 7.4): -9.397233
• Log P: -9.397187
• 摩尔折射率: 177.5685 cm^3
• 极化性: 73.58688 Å^3
• 极化表面积: 383.31 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C