[(1R,4R,7S,9R)-4-(acetyloxymethyl)-9-[(1R,4R,7S,9R)-4-(acetyloxymethyl)-5-methyl-4-(2-methylpropanoyloxy)-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate | 1252612-21-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [(1R,4R,7S,9R)-4-(acetyloxymethyl)-9-[(1R,4R,7S,9R)-4-(acetyloxymethyl)-5-methyl-4-(2-methylpropanoyloxy)-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate
• CAS: 1252612-21-7
• 化学式: C₅₀H₆₀N₆O₁₄S₂
• 分子量: 1033.19
• InChiKey: IAWGRUPYPMGORI-CZSOVBGDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  72
• 可旋转键数：
  19
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  295
• 氢给体数：
  2
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  [(1R,4R,7S,9R)-4-(acetyloxymethyl)-9-[(1R,4R,7S,9R)-4-(acetyloxymethyl)-5-methyl-4-(2-methylpropanoyloxy)-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate 在 肼 作用下， 以 四氢呋喃 为溶剂， 反应 0.17h， 以93%的产率得到
  参考文献：
  名称：

  General Approach to Epipolythiodiketopiperazine Alkaloids: Total Synthesis of (+)-Chaetocins A and C and (+)-12,12′-Dideoxychetracin A

  摘要：

  A highly stereoselective and systematic strategy for the introduction of polysulfides in the synthesis of epipolythiodiketopiperazines is described. We report the first total synthesis of dimeric epitri- and epitetrathiodiketopiperazines.

  DOI：

  10.1021/ja106869s
• 作为产物：
  描述：

  [(1S,4R,7S,9R)-4-(acetyloxymethyl)-9-[(1S,4R,7S,9R)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-4-(2-methylpropanoyloxy)-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-16-(benzenesulfonyl)-5-methyl-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate 在 1,4-二甲氧基萘 、 维生素 C 作用下， 以 水 、 乙腈 为溶剂， 反应 14.25h， 以51%的产率得到[(1R,4R,7S,9R)-4-(acetyloxymethyl)-9-[(1R,4R,7S,9R)-4-(acetyloxymethyl)-5-methyl-4-(2-methylpropanoyloxy)-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-7-(2-methylpropanoylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate
  参考文献：
  名称：

  General Approach to Epipolythiodiketopiperazine Alkaloids: Total Synthesis of (+)-Chaetocins A and C and (+)-12,12′-Dideoxychetracin A

  摘要：

  A highly stereoselective and systematic strategy for the introduction of polysulfides in the synthesis of epipolythiodiketopiperazines is described. We report the first total synthesis of dimeric epitri- and epitetrathiodiketopiperazines.

  DOI：

  10.1021/ja106869s

文献信息

• [EN] COMPOUNDS, CONJUGATES AND COMPOSITIONS OF EPIPOLYTHIODIKETOPIPERAZINES AND POLYTHIODIKETOPIPERAZINES<br/>[FR] COMPOSÉS, CONJUGUÉS ET COMPOSITIONS D'ÉPIPOLYTHIODICÉTOPIPÉRAZINES ET DE POLYTHIODICÉTOPIPÉRAZINES
  申请人：MASSACHUSETTS INST TECHNOLOGY

  公开号：WO2014089177A2

  公开（公告）日：2014-06-12

  The present application provides, among other things, compounds, compositions and methods for treating various diseases including cancer.