| 646502-79-6

• 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
• CAS: 646502-79-6
• 化学式: C₄₀H₆₂O₉Si₂
• 分子量: 743.098
• InChiKey: FCAMSUIVIOLJEE-LBEUWVTCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.54
• 重原子数：
  51.0
• 可旋转键数：
  13.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  128.59
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 4-二甲氨基吡啶 、 对甲苯磺酸 、 N,N'-二环己基碳二亚胺 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 1.33h， 生成 [(1S,2S,3S,4S,7S,8S,10R,13S)-4-acetyloxy-1,7,10-trihydroxy-13-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-5,11-dienyl] benzoate
  参考文献：
  名称：

  Deletion of the Oxetane Ring in Docetaxel Analogues:  Synthesis and Biological Evaluation

  摘要：

  [GRAPHICS]Two new docetaxel analogues have been prepared starting from 10-deacetylbaccatin III. Both derivatives lack the oxetane D-ring but possess the 4alpha-acetoxy group, which is important for biological activity. The influence of a more or less constrained C-ring was evaluated by adding, or not adding, a double bond in this ring. Both compounds were found to be equally less active than docetaxel in biological assays.

  DOI：

  10.1021/ol036043c
• 作为产物：
  描述：

  在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 甲醇 、 环己烷 为溶剂， 反应 0.33h， 生成
  参考文献：
  名称：

  Deletion of the Oxetane Ring in Docetaxel Analogues:  Synthesis and Biological Evaluation

  摘要：

  [GRAPHICS]Two new docetaxel analogues have been prepared starting from 10-deacetylbaccatin III. Both derivatives lack the oxetane D-ring but possess the 4alpha-acetoxy group, which is important for biological activity. The influence of a more or less constrained C-ring was evaluated by adding, or not adding, a double bond in this ring. Both compounds were found to be equally less active than docetaxel in biological assays.

  DOI：

  10.1021/ol036043c