11,15-bis<(1,1-dimethylethoxy)carbonyl>-1-<1-<(1,1-dimethylethoxy)carbonyl>-1H-indol-3-yl>-N,N,N-trimethyl-2-oxo-3,7,11,15-tetraazaeicosan-20-aminium iodide | 139408-55-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 11,15-bis<(1,1-dimethylethoxy)carbonyl>-1-<1-<(1,1-dimethylethoxy)carbonyl>-1H-indol-3-yl>-N,N,N-trimethyl-2-oxo-3,7,11,15-tetraazaeicosan-20-aminium iodide
• 英文别名: trimethyl-[5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[3-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetyl]amino]propylamino]propyl]amino]propyl]amino]pentyl]azanium;iodide
• CAS: 139408-55-2
• 化学式: C₄₂H₇₃N₆O₇*I
• 分子量: 900.982
• InChiKey: CXVZOWQWNVOCJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  56.0
• 可旋转键数：
  20.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  131.44
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  11,15-bis<(1,1-dimethylethoxy)carbonyl>-1-<1-<(1,1-dimethylethoxy)carbonyl>-1H-indol-3-yl>-N,N,N-trimethyl-2-oxo-3,7,11,15-tetraazaeicosan-20-aminium iodide 生成 Agel 489a
  参考文献：
  名称：

  Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider

  摘要：

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.

  DOI：

  10.1021/jo00032a039
• 作为产物：
  描述：

  7-<(allyloxy)carbonyl>-11,15-bis<(1,1-dimethylethoxy)carbonyl>-1-<1-<(1,1-dimethylethoxy)carbonyl>-1H-indol-3-yl>-3,7,11,15-tetraazaeicosan-20-amine 在 四(三苯基膦)钯 potassium fluoride 、 Celite 、 溶剂黄146 、 三苯基膦 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 2.5h， 生成 11,15-bis<(1,1-dimethylethoxy)carbonyl>-1-<1-<(1,1-dimethylethoxy)carbonyl>-1H-indol-3-yl>-N,N,N-trimethyl-2-oxo-3,7,11,15-tetraazaeicosan-20-aminium iodide
  参考文献：
  名称：

  Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider

  摘要：

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.

  DOI：

  10.1021/jo00032a039