20,26-Bis(1,3-dioxoisoindol-2-yl)-45,51-dihydroxy-15,31,74,75-tetrapropoxy-58,62,66,69-tetra(undecyl)-3,5,8,38,41,43,47,49,53,55-decaoxa-11,35-diazapentadecacyclo[55.11.3.112,16.114,32.118,22.124,28.130,34.02,39.06,70.07,56.040,67.044,65.046,63.050,61.052,59]hexaheptaconta-1,6(70),7(56),12,14,16(76),18(75),19,21,24,26,28(74),30(72),31,33,39,44(65),45,50,52(59),57(71),60,63,67-tetracosaene-10,36-dione | 180523-93-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 20,26-Bis(1,3-dioxoisoindol-2-yl)-45,51-dihydroxy-15,31,74,75-tetrapropoxy-58,62,66,69-tetra(undecyl)-3,5,8,38,41,43,47,49,53,55-decaoxa-11,35-diazapentadecacyclo[55.11.3.112,16.114,32.118,22.124,28.130,34.02,39.06,70.07,56.040,67.044,65.046,63.050,61.052,59]hexaheptaconta-1,6(70),7(56),12,14,16(76),18(75),19,21,24,26,28(74),30(72),31,33,39,44(65),45,50,52(59),57(71),60,63,67-tetracosaene-10,36-dione
• CAS: 180523-93-7
• 化学式: C₁₃₆H₁₆₈N₄O₂₂
• 分子量: 2210.84
• InChiKey: OYEGYJQWXSCVBC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  39.3
• 重原子数：
  162
• 可旋转键数：
  54
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  303
• 氢给体数：
  4
• 氢受体数：
  22

反应信息

• 作为产物：
  描述：

  C-undecylcavitandtetrol 、 5,11-bis(2-chloroacetamido)-17,23-diphthalimido-25,26,27,28-tetrapropoxycalix[4]arene 在 caesium carbonate 、 potassium iodide 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 15.5h， 以41%的产率得到20,26-Bis(1,3-dioxoisoindol-2-yl)-45,51-dihydroxy-15,31,74,75-tetrapropoxy-58,62,66,69-tetra(undecyl)-3,5,8,38,41,43,47,49,53,55-decaoxa-11,35-diazapentadecacyclo[55.11.3.112,16.114,32.118,22.124,28.130,34.02,39.06,70.07,56.040,67.044,65.046,63.050,61.052,59]hexaheptaconta-1,6(70),7(56),12,14,16(76),18(75),19,21,24,26,28(74),30(72),31,33,39,44(65),45,50,52(59),57(71),60,63,67-tetracosaene-10,36-dione
  参考文献：
  名称：

  Combination of Calix[4]arenes and Resorcin[4]arenes for the Complexation of Steroids

  摘要：

  Receptor molecules with large cavities synthesized by the combination of building blocks that already possess a cavity, viz. calix[4]arenes and resorcin[4]arenes, are described. These receptor molecules are synthesized by reaction of one or two upper rim 1,2-difunctionalized calix[4]arene fragments oriented either endo or exo toward a cavitand unit. The endo:exo ratio depends on the substituents at the 3- and 4-positions of the calix[4]arenes. These novel receptor molecules complex steroids with association constants of (0.9-9.5) x 10(2) M(-1) in CDCl3.

  DOI：

  10.1021/jo960256g

文献信息

• Combination of Calix[4]arenes and Resorcin[4]arenes for the Complexation of Steroids
  作者：Irene Higler、Peter Timmerman、Willem Verboom、David N. Reinhoudt

  DOI：10.1021/jo960256g

  日期：1996.1.1

  Receptor molecules with large cavities synthesized by the combination of building blocks that already possess a cavity, viz. calix[4]arenes and resorcin[4]arenes, are described. These receptor molecules are synthesized by reaction of one or two upper rim 1,2-difunctionalized calix[4]arene fragments oriented either endo or exo toward a cavitand unit. The endo:exo ratio depends on the substituents at the 3- and 4-positions of the calix[4]arenes. These novel receptor molecules complex steroids with association constants of (0.9-9.5) x 10(2) M(-1) in CDCl3.