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

• ChemBase编号: 133513
• 分子式: C21H31NO11
• 平均质量: 473.47094
• 单一同位素质量: 473.18971082
• SMILES: CC(=O)NC1C(C(C(OC1OCc1ccccc1)CO)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(OCc2ccccc2)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)NC(=O)C
• InChI: InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)
• InChIKey: MYDRTQFLXCNCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• 别名: β-D-Gal-(1→3)-α-D-GalNAc-1→OCH2Ph; Benzyl 2-acetamido-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranoside

登记号

• CAS号: 3554-96-9
• MDL号: MFCD00057916
• PubChem SID: 24891804; 162227790
• PubChem CID: 5127523

理论计算性质

• Acid pKa: 11.937178
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -2.6238108
• LogD (pH = 7.4): -2.6238225
• Log P: -2.6238105
• 摩尔折射率: 108.8018 cm^3
• 极化性: 44.48356 Å^3
• 极化表面积: 187.4 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
• 保存温度: -20°C

详细说明

Sigma Aldrich - B5019

Application
Benzyl 2-acetamido-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranoside is a benzyl derivative of 2-acetamido-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranoside, the determinant of Lewis lec antigen.