[(3E,7E)-1-[(Diethoxy-phosphorylmethyl)-ethoxy-phosphinoyl]-4,8,12-trimethyl-1-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-trideca-3,7,11-trienyl]-phosphonic acid diethyl ester | 198552-70-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [(3E,7E)-1-[(Diethoxy-phosphorylmethyl)-ethoxy-phosphinoyl]-4,8,12-trimethyl-1-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-trideca-3,7,11-trienyl]-phosphonic acid diethyl ester
• CAS: 198552-70-4
• 化学式: C₄₂H₇₇O₈P₃
• 分子量: 802.99
• InChiKey: UUXDGEZVUIRVSX-CTNPWWLMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.11
• 重原子数：
  53.0
• 可旋转键数：
  30.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  97.36
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [(3E,7E)-1-[(Diethoxy-phosphorylmethyl)-ethoxy-phosphinoyl]-4,8,12-trimethyl-1-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-trideca-3,7,11-trienyl]-phosphonic acid diethyl ester 在 2,4,6-三甲基吡啶 、 氢氧化钾 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of triphosphonate analogues of farnesyl pyrophosphate. Inhibitors of squalene synthase and protein:farnesyl transferase

  摘要：

  Novel mono- and difarnesylated triphosphonates (i.e. 2 and 7) and the corresponding cyclic derivatives (i.e. 3 and 8) were synthesised and tested on inhibitory potential and specificity for the enzymes squalene synthase and protein:farnesyl transferase. The IC50 values of these new derivatives are in the range of 1-60 mu M concentration. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00448-4
• 作为产物：
  描述：

  反,反-法呢基溴 、 P,P'-(2-ethoxy-2-oxo-2λ⁵-phospha-propane-1,3-diyl)-bis-phosphonic acid tetraethyl ester 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以10%的产率得到[(3E,7E)-1-[(Diethoxy-phosphorylmethyl)-ethoxy-phosphinoyl]-4,8,12-trimethyl-1-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-trideca-3,7,11-trienyl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  Synthesis of triphosphonate analogues of farnesyl pyrophosphate. Inhibitors of squalene synthase and protein:farnesyl transferase

  摘要：

  Novel mono- and difarnesylated triphosphonates (i.e. 2 and 7) and the corresponding cyclic derivatives (i.e. 3 and 8) were synthesised and tested on inhibitory potential and specificity for the enzymes squalene synthase and protein:farnesyl transferase. The IC50 values of these new derivatives are in the range of 1-60 mu M concentration. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00448-4