2-[41,47,50-Tris(carboxymethyl)-1,15,19,19,22,36,39,39,45,45,52,52-dodecamethyl-21,37,43,54-tetraoxo-2,5,8,11,14,23,26,29,32,35-decaoxa-17,20,38,41,44,47,50,53-octazatricyclo[34.6.6.615,22]tetrapentacontan-17-yl]acetic acid

• 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: 2-[41,47,50-Tris(carboxymethyl)-1,15,19,19,22,36,39,39,45,45,52,52-dodecamethyl-21,37,43,54-tetraoxo-2,5,8,11,14,23,26,29,32,35-decaoxa-17,20,38,41,44,47,50,53-octazatricyclo[34.6.6.615,22]tetrapentacontan-17-yl]acetic acid
• 化学式: C₅₆H₁₀₀N₈O₂₂
• 分子量: 1237.45
• InChiKey: SSKADZXARFPEGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.8
• 重原子数：
  86
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  371
• 氢给体数：
  8
• 氢受体数：
  26

反应信息

• 作为产物：
  描述：

  Tert-butyl 2-[1,15,19,19,22,36,39,39,45,45,52,52-dodecamethyl-41,47,50-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-21,37,43,54-tetraoxo-2,5,8,11,14,23,26,29,32,35-decaoxa-17,20,38,41,44,47,50,53-octazatricyclo[34.6.6.615,22]tetrapentacontan-17-yl]acetate 在 甲酸 作用下， 反应 4.0h， 以77%的产率得到2-[41,47,50-Tris(carboxymethyl)-1,15,19,19,22,36,39,39,45,45,52,52-dodecamethyl-21,37,43,54-tetraoxo-2,5,8,11,14,23,26,29,32,35-decaoxa-17,20,38,41,44,47,50,53-octazatricyclo[34.6.6.615,22]tetrapentacontan-17-yl]acetic acid
  参考文献：
  名称：

  N-Functionalization of Poly(ethylene glycol)-Linked Mono- and Bis-dioxocyclams as Potential Ligands for Gd³⁺

  摘要：

  A number of highly functionalized dioxocyclams with acetic acid side chains on the secondary amine sites and ethylene glycol side chains on 6 and 13-positions (12a, 12b) or a tetra(ethylene glycol) side chain linking the 6 and 13 positions (15) were synthesized and characterized, as was a bis-dioxocyclam bridged across the 6 and 13 positions by tetra(ethylene glycol) groups (16). These were screened for their ability to complex Gd3+. Only ligands 15 and 16, having tetra(ethylene glycol) groups, formed such complexes.

  DOI：

  10.1021/jo030183i