N-{5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-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: 103592
• 分子式: C24H41N3O16
• 平均质量: 627.59284
• 单一同位素质量: 627.24868225
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)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)O)O)NC(=O)C
• InChI: InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)
• InChIKey: WZZVUHWLNMNWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-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: @chitotriose
• 别名: N-Acetylgalactosamino-trimer; NAGOS-3

登记号

• PubChem SID: 162105821
• PubChem CID: 4695496

理论计算性质

• Acid pKa: 11.40841
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -7.3383164
• LogD (pH = 7.4): -7.3383565
• Log P: -7.338316
• 摩尔折射率: 134.0539 cm^3
• 极化性: 55.52393 Å^3
• 极化表面积: 295.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C