tert-butyl N-[6-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl]carbamate | 378795-33-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: tert-butyl N-[6-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl]carbamate
• CAS: 378795-33-6
• 化学式: C₃₄H₅₁FN₂O₈
• 分子量: 634.786
• InChiKey: JATRNLBBWLHYEJ-FZSLWGTESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  45
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  151
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[6-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl]carbamate 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 26.0h， 生成 [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexyl]carbamate
  参考文献：
  名称：

  Synthesis of a dexamethasone-21-maleimido-linked derivative as a potential molecule for specific gene delivery

  摘要：

  The synthesis of the dexamethasone-21-maleimido-linked derivative 5 is described for the first time. The two principal steps of this synthesis are (1) the formation of a stable urethane 3 and (2) the introduction of a reactive maleimido group via a linker to get 5. This novel compound 5 is designed to examine the interaction of the steroid with other relevant molecules or functional groups, via the formation of conjugates. The structure of 5 was proven by NMR, taking advantage of a newly developed method (HMSC). (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01291-6
• 作为产物：
  描述：

  地塞米松 在 N-甲基吗啉 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成 tert-butyl N-[6-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl]carbamate
  参考文献：
  名称：

  Synthesis of a dexamethasone-21-maleimido-linked derivative as a potential molecule for specific gene delivery

  摘要：

  The synthesis of the dexamethasone-21-maleimido-linked derivative 5 is described for the first time. The two principal steps of this synthesis are (1) the formation of a stable urethane 3 and (2) the introduction of a reactive maleimido group via a linker to get 5. This novel compound 5 is designed to examine the interaction of the steroid with other relevant molecules or functional groups, via the formation of conjugates. The structure of 5 was proven by NMR, taking advantage of a newly developed method (HMSC). (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01291-6