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 | 502998-17-6

• 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 2-fluoro-ethyl ester
• CAS: 502998-17-6
• 化学式: C₆₄H₁₁₂FN₁₁O₁₄
• 分子量: 1278.66
• InChiKey: FEOSFEYEHGZTJO-LBPWZYQASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.76
• 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：
  305.1
• 氢给体数：
  5.0
• 氢受体数：
  14.0

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 2-fluoro-ethyl ester 在 platinum(IV) oxide 氢气 作用下， 以 甲醇 为溶剂， 反应 18.0h， 以100%的产率得到
  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：

  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