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

• ChemBase编号: 134282
• 分子式: C32H55NO24
• 平均质量: 837.7714
• 单一同位素质量: 837.31140165
• SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H](OC([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)O)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)CO)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C32H55NO24/c1-7-14(38)19(43)21(45)30(49-7)54-24-12(6-36)51-28(48)23(47)26(24)56-32-27(57-31-22(46)20(44)15(39)8(2)50-31)25(17(41)11(5-35)53-32)55-29-13(33-9(3)37)18(42)16(40)10(4-34)52-29/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27+,28?,29+,30-,31-,32-/m0/s1
• InChIKey: ZBXMDMBUJYNWCZ-NLMCABFBSA-N

名称和登记号

名称

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

登记号

• CAS号: 128464-25-5
• MDL号: MFCD01311887
• PubChem SID: 162228559
• PubChem CID: 71308786

理论计算性质

• Log P: -8.210097
• 摩尔折射率: 173.5905 cm^3
• 极化性: 73.22482 Å^3
• 极化表面积: 395.39 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 11.151813
• 质子受体: 24
• 质子供体: 15
• LogD (pH = 5.5): -8.210098
• LogD (pH = 7.4): -8.210173

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90%
• 生物来源: from human urine