6-(5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacont-2-yl)-6-hydroxy-5-methyl-hex-2-enoic acid methoxymethyl ester | 457613-07-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 6-(5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacont-2-yl)-6-hydroxy-5-methyl-hex-2-enoic acid methoxymethyl ester
• CAS: 457613-07-9
• 化学式: C₆₄H₁₁₃N₁₁O₁₅
• 分子量: 1276.67
• InChiKey: UFIJIRPIWRPVQR-XYKWJWNOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  90.0
• 可旋转键数：
  18.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  314.33
• 氢给体数：
  5.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  6-(5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacont-2-yl)-6-hydroxy-5-methyl-hex-2-enoic acid methoxymethyl ester 在 氢溴酸 、 碳酸氢钠 作用下， 以 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 反应 24.0h， 生成 6-(5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacont-2-yl)-6-hydroxy-5-methyl-hex-2-enoic acid 2-fluoro-ethyl ester
  参考文献：
  名称：

  Synthesis and Biological Evaluation of Novel Cyclosporin A Analogues:  Potential Soft Drugs for the Treatment of Autoimmune Diseases

  摘要：

  Cyclosporin A is effective in the treatment of asthma patients, but its chronic use is limited by toxicity. Novel cyclosporin A analogues were synthesized utilizing the olefin metathesis reaction and evaluated in a calcineurin A inhibition assay. The novel analogues demonstrated activity comparable to activity of the parent molecule and are potential soft drugs.

  DOI：

  10.1021/jm025595i
• 作为产物：
  描述：

  cyclosporin A 、 (Z)-But-2-enedioic acid dimethoxymethyl ester 在 dichloro(o-isporopoxyphenylmethylene)(triphenylphosphine)ruthenium(II) 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 6-(5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacont-2-yl)-6-hydroxy-5-methyl-hex-2-enoic acid methoxymethyl ester
  参考文献：
  名称：

  Synthesis and Biological Evaluation of Novel Cyclosporin A Analogues:  Potential Soft Drugs for the Treatment of Autoimmune Diseases

  摘要：

  Cyclosporin A is effective in the treatment of asthma patients, but its chronic use is limited by toxicity. Novel cyclosporin A analogues were synthesized utilizing the olefin metathesis reaction and evaluated in a calcineurin A inhibition assay. The novel analogues demonstrated activity comparable to activity of the parent molecule and are potential soft drugs.

  DOI：

  10.1021/jm025595i