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

• ChemBase编号: 161337
• 分子式: C55H65NO15
• 平均质量: 980.1023
• 单一同位素质量: 979.43542039
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OC1[C@H]([C@H]([C@@H]([C@@H](O1)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COCc3ccccc3)O[C@@H]([C@H]([C@H]2OC2O[C@@H](C)[C@H]([C@@H]([C@@H]2OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)NC(=O)C)OCc2ccccc2)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C55H65NO15/c1-35-48(63-30-38-20-10-4-11-21-38)51(64-31-39-22-12-5-13-23-39)52(65-32-40-24-14-6-15-25-40)55(67-35)71-50-44(56-36(2)58)53(66-33-41-26-16-7-17-27-41)69-43(34-62-29-37-18-8-3-9-19-37)49(50)70-54-47(61)46(60)45(59)42(28-57)68-54/h3-27,35,42-55,57,59-61H,28-34H2,1-2H3,(H,56,58)/t35-,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52-,53-,54-,55?/m0/s1
• InChIKey: AHSVIBHOZGBZBV-QDCQBNRSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• 别名: Benzyl 2-acetamido-6-O-benzyl-3-(2,3,4-tri-O-benzyl-β-L-fucopyranosyl) -4-β-D-galactopyranosyl)-2-deoxy-α-D-glucopyranoside

登记号

• PubChem SID: 162255472
• PubChem CID: 71313735

理论计算性质

• Acid pKa: 11.969056
• 质子受体: 15
• 质子供体: 5
• LogD (pH = 5.5): 6.122662
• LogD (pH = 7.4): 6.122651
• Log P: 6.1226625
• 摩尔折射率: 257.1266 cm^3
• 极化性: 103.202805 Å^3
• 极化表面积: 202.32 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 92-93°C

安全信息

• 保存条件: Refrigerator