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

• ChemBase编号: 132943
• 分子式: C26H45NO19
• 平均质量: 675.6308
• 单一同位素质量: 675.25857823
• SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]1[C@H](OC([C@@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C
• InChI: InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23?,24-,25-,26+/m1/s1
• InChIKey: SRHNADOZAAWYLV-MVSAILQPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[(3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• 别名: α-Fuc-(1→2)-β-Gal-(1→4)-(α-Fuc-[1→3])-GlcNAc; Lewis-Y tetrasaccharide

登记号

• MDL号: MFCD00797615
• PubChem SID: 162227220
• PubChem CID: 71308612

理论计算性质

• Acid pKa: 11.405824
• 质子受体: 19
• 质子供体: 12
• LogD (pH = 5.5): -6.439262
• LogD (pH = 7.4): -6.4393034
• Log P: -6.4392614
• 摩尔折射率: 141.1772 cm^3
• 极化性: 59.412437 Å^3
• 极化表面积: 316.24 Å^2
• 可自由旋转的化学键: 9
• 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: 2-8°C

详细说明

Sigma Aldrich - L7784

Application
Lewis-Y blood group antigenic determinant.