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

• ChemBase编号: 131115
• 分子式: C22H38N2O15
• 平均质量: 570.54152
• 单一同位素质量: 570.22721853
• SMILES: CC1C(C(C(C(O1)OCC1C(C(C(C(O1)O)NC(=O)C)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)O)O
• Canonical SMILES: OCC1OC(OC2C(COC3OC(C)C(C(C3O)O)O)OC(C(C2O)NC(=O)C)O)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)35-5-10-19(16(31)11(20(34)37-10)23-7(2)26)39-21-12(24-8(3)27)15(30)14(29)9(4-25)38-21/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: YBYSAIOYCWNLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)acetamide
• IUPAC传统名: N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)acetamide
• 别名: β-D-GlcNAC-(1→4)-[α-L-Fuc-(1→6)]-D-GlcNAc; 6-O-α-L-Fucopyranosyl-N,N′-diacetylchitobiose

登记号

• CAS号: 79365-98-3
• MDL号: MFCD00133008
• PubChem SID: 162225393
• PubChem CID: 5235507

理论计算性质

• Acid pKa: 11.386919
• 质子受体: 15
• 质子供体: 10
• LogD (pH = 5.5): -6.0033712
• LogD (pH = 7.4): -6.0034137
• Log P: -6.003371
• 摩尔折射率: 121.4089 cm^3
• 极化性: 50.562634 Å^3
• 极化表面积: 266.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

详细说明

Sigma Aldrich - F0774

Other Notes
Part of the oligosaccharide structure of the N-linked carbohydrate side-chain of glycoproteins.