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

• ChemBase编号: 103596
• 分子式: C56H93N7O36
• 平均质量: 1440.36292
• 单一同位素质量: 1439.56617233
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7NC(=O)C)C(O)C6NC(=O)C)C(O)C5NC(=O)C)C(O)C4NC(=O)C)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)O)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C56H93N7O36/c1-15(71)57-29-38(80)44(23(9-65)87-50(29)86)94-52-31(59-17(3)73)40(82)46(25(11-67)89-52)96-54-33(61-19(5)75)42(84)48(27(13-69)91-54)98-56-35(63-21(7)77)43(85)49(28(14-70)93-56)99-55-34(62-20(6)76)41(83)47(26(12-68)92-55)97-53-32(60-18(4)74)39(81)45(24(10-66)90-53)95-51-30(58-16(2)72)37(79)36(78)22(8-64)88-51/h22-56,64-70,78-86H,8-14H2,1-7H3,(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77)
• InChIKey: QXEGHXVGEOICLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: N-Acetylgalactosamino-heptamer; NAGOS-7

登记号

• PubChem SID: 162105832
• PubChem CID: 14605621

理论计算性质

• Acid pKa: 11.19268
• 质子受体: 36
• 质子供体: 23
• LogD (pH = 5.5): -15.5738
• LogD (pH = 7.4): -15.573864
• Log P: -15.573799
• 摩尔折射率: 308.1123 cm^3
• 极化性: 127.77595 Å^3
• 极化表面积: 647.37 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C