36-Hydroxy-37,38,39,40-tetramethoxy-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4(40),5,7,11(39),12,14,18(38),19,21,25(37),26,28,32(36),33-pentadecaene-3,10,17,24,31-pentone | 1232692-50-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 36-Hydroxy-37,38,39,40-tetramethoxy-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4(40),5,7,11(39),12,14,18(38),19,21,25(37),26,28,32(36),33-pentadecaene-3,10,17,24,31-pentone
• CAS: 1232692-50-0
• 化学式: C₃₉H₃₃N₅O₁₀
• 分子量: 731.719
• InChiKey: UJKIUYHNTPZTKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  54
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  203
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  在 palladium 10% on activated carbon 、 氢气 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以84%的产率得到36-Hydroxy-37,38,39,40-tetramethoxy-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4(40),5,7,11(39),12,14,18(38),19,21,25(37),26,28,32(36),33-pentadecaene-3,10,17,24,31-pentone
  参考文献：
  名称：

  Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity

  摘要：

  In this work, we illustrated a novel design strategy that allows systematically tunable interior properties (effective cavity size, steric crowdedness, and hydrophobicity) contained within a novel class of shape-persistent aromatic pentamers to take place on a scale below 3 angstrom. Such finely tunable structural features are complimented by experimentally observable functional variations in ion-binding potential. Results of the selective, differential binding affinities of three circular pentamers for Li(+), Na(+), K(+), Rb(+), and Cs(+), substantiated by metal-containing crystal structures and computational modeling, are detailed.

  DOI：

  10.1021/ja1035804