1-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-(3-acetamido-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,6,9,12,15,18-hexaoxahenicosan-21-amide

• ChemBase编号: 159157
• 分子式: C39H63N5O16S
• 平均质量: 890.00642
• 单一同位素质量: 889.39905196
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)Nc1cc(cc(c1)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)NC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2cc(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@H]4[C@@H]3NC(=O)N4)cc(c2)NC(=O)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C39H63N5O16S/c1-25(46)41-26-20-27(22-28(21-26)59-38-37(51)36(50)35(49)30(23-45)60-38)42-33(48)6-8-53-10-12-55-14-16-57-18-19-58-17-15-56-13-11-54-9-7-40-32(47)5-3-2-4-31-34-29(24-61-31)43-39(52)44-34/h20-22,29-31,34-38,45,49-51H,2-19,23-24H2,1H3,(H,40,47)(H,41,46)(H,42,48)(H2,43,44,52)/t29-,30+,31-,34-,35+,36-,37+,38-/m0/s1
• InChIKey: WOEJPEWWFWXMHK-HVDFDTKISA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-(3-acetamido-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,6,9,12,15,18-hexaoxahenicosan-21-amide
• IUPAC传统名: 1-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-(3-acetamido-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,6,9,12,15,18-hexaoxahenicosan-21-amide
• 别名: N-Acetyl-N-21-(biotinylamino)-4,7,10,13,16,19-hexaoxaheneicosanoyl-3,5-diaminophenol-α-glucoside

登记号

• PubChem SID: 162253292
• PubChem CID: 71312830

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 12.142438
• 质子受体: 16
• 质子供体: 9
• LogD (pH = 5.5): -2.7303212
• LogD (pH = 7.4): -2.7303288
• Log P: -2.7303212
• 摩尔折射率: 221.0804 cm^3
• 极化性: 86.31851 Å^3
• 极化表面积: 283.19 Å^2
• 可自由旋转的化学键: 31

详细说明

Toronto Research Chemicals - A168700

A biotinyl cross-linker α-glucoside.