Ethoxy-[[11,17,23-tris[[ethoxy(hydroxy)phosphoryl]methyl]-25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]methyl]phosphinic acid | 1438840-05-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: Ethoxy-[[11,17,23-tris[[ethoxy(hydroxy)phosphoryl]methyl]-25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]methyl]phosphinic acid
• CAS: 1438840-05-1
• 化学式: C₃₆H₄₄O₁₆P₄S₄
• 分子量: 984.895
• InChiKey: UORPDAKUBJTKJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  60
• 可旋转键数：
  16
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  368
• 氢给体数：
  8
• 氢受体数：
  20

反应信息

• 作为产物：
  描述：

  15,35,55,75-Tetrakis(chloromethyl)-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetraol 在 lithium bromide 作用下， 以 乙腈 为溶剂， 生成 Ethoxy-[[11,17,23-tris[[ethoxy(hydroxy)phosphoryl]methyl]-25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]methyl]phosphinic acid
  参考文献：
  名称：

  Thia- and Sulfonyl-Calix[4]Arene Methylphosphonous Acids: Synthesis, Structure, and Amino Acids Binding

  摘要：

  Thia- and sulfonyl-calix[4]arene methylphosphonous acids have been synthesized by hydrolysis of corresponding alkyl esters. Host-Guest complexation of the thiacalix[4]arene tetrakis-methylphosphonous acid with a series of 12 amino acids has been investigated by HPLC and molecular modeling methods. Stability constants of the complexes are within 53010,140M(1) in water contained solution.

  DOI：

  10.1080/10426507.2012.741164

文献信息

• Phosphonate monoesters on a thiacalix[4]arene framework as potential inhibitors of protein tyrosine phosphatase 1B
  作者：Viacheslav V. Trush、Sergiy G. Kharchenko、Vsevolod Yu. Tanchuk、Vitaly I. Kalchenko、Andriy I. Vovk

  DOI：10.1039/c5ob01247c

  日期：——

  Monoester derivatives of thiacalix[4]arene tetrakis(methylphosphonic) acid were found to be capable of inhibiting protein tyrosine phosphatase 1B. In addition, these compounds can strongly bind to human serum albumin.

  硫代杯[4]芳烃四甲基膦酸单酯衍生物被发现具有抑制蛋白酪氨酸磷酸酶1B的能力。此外，这些化合物可以强烈地结合到人血清白蛋白上。