ethyl 30,33,36-tris(2-ethoxy-2-oxoethyl)-3,14,17,28-tetraoxo-16-(palmitamidomethyl)-1-(pyren-1-yl)-21,24-dioxa-2,15,18,27,30,33,36-heptaazaoctatriacontan-38-oate | 494769-61-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl 30,33,36-tris(2-ethoxy-2-oxoethyl)-3,14,17,28-tetraoxo-16-(palmitamidomethyl)-1-(pyren-1-yl)-21,24-dioxa-2,15,18,27,30,33,36-heptaazaoctatriacontan-38-oate
• CAS: 494769-61-8
• 化学式: C₇₆H₁₂₀N₈O₁₅
• 分子量: 1385.83
• InChiKey: WZIYEGDVRXWICG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.61
• 重原子数：
  99.0
• 可旋转键数：
  60.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  278.88
• 氢给体数：
  5.0
• 氢受体数：
  18.0

反应信息

• 作为反应物：
  描述：

  ethyl 30,33,36-tris(2-ethoxy-2-oxoethyl)-3,14,17,28-tetraoxo-16-(palmitamidomethyl)-1-(pyren-1-yl)-21,24-dioxa-2,15,18,27,30,33,36-heptaazaoctatriacontan-38-oate 在 lithium hydroxide 作用下， 以 various solvents 为溶剂， 反应 20.0h， 以96%的产率得到2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
  参考文献：
  名称：

  Synthesis of New, Pyrene-Containing, Metal-Chelating Lipids and Sensing of Cupric Ions

  摘要：

  The syntheses of several saturated, pyrene-containing, metal-chelating lipids are described. These lipids are capable of strongly binding to transition metal ions employing the metal-chelating headgroup. The excimer-to-monomer ratio of the pyrene groups changes with addition of cupric ions to the liposomes. Three other transition metal ions (Zn2+, Ni2+, and Hg2+) did not cause any appreciable changes in the excimer-to-monomer ratio.

  DOI：

  10.1021/ol026891s
• 作为产物：
  描述：

  癸基二酰二氯 在 吡啶 、 4-二甲氨基吡啶 、 lithium hydroxide 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 氯仿 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 88.0h， 生成 ethyl 30,33,36-tris(2-ethoxy-2-oxoethyl)-3,14,17,28-tetraoxo-16-(palmitamidomethyl)-1-(pyren-1-yl)-21,24-dioxa-2,15,18,27,30,33,36-heptaazaoctatriacontan-38-oate
  参考文献：
  名称：

  Synthesis of New, Pyrene-Containing, Metal-Chelating Lipids and Sensing of Cupric Ions

  摘要：

  The syntheses of several saturated, pyrene-containing, metal-chelating lipids are described. These lipids are capable of strongly binding to transition metal ions employing the metal-chelating headgroup. The excimer-to-monomer ratio of the pyrene groups changes with addition of cupric ions to the liposomes. Three other transition metal ions (Zn2+, Ni2+, and Hg2+) did not cause any appreciable changes in the excimer-to-monomer ratio.

  DOI：

  10.1021/ol026891s