(9R,10aS,11R,11aS,13aR,14aS,15S,16S,20S)-11a-acetoxy-16,20-dihydroxy-10a,17,17,19-tetramethyl-10-oxo-4,5,9,10,10a,11a,12,13a,14,14a-decahydro-11H-9,11-([1,3]benzenomethano)oxeto[3',2':4,5]benzo[1,2-i][1,3,6,8]tetraoxacyclododecin-15-yl benzoate | 709673-80-3

• 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: (9R,10aS,11R,11aS,13aR,14aS,15S,16S,20S)-11a-acetoxy-16,20-dihydroxy-10a,17,17,19-tetramethyl-10-oxo-4,5,9,10,10a,11a,12,13a,14,14a-decahydro-11H-9,11-([1,3]benzenomethano)oxeto[3',2':4,5]benzo[1,2-i][1,3,6,8]tetraoxacyclododecin-15-yl benzoate
• CAS: 709673-80-3
• 化学式: C₃₃H₄₂O₁₂
• 分子量: 630.689
• InChiKey: RILVWXOHXWLHJP-UVDWMJHKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  45.0
• 可旋转键数：
  3.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  156.28
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  (9R,10aS,11R,11aS,13aR,14aS,15S,16S,20S)-11a-acetoxy-16,20-dihydroxy-10a,17,17,19-tetramethyl-10-oxo-4,5,9,10,10a,11a,12,13a,14,14a-decahydro-11H-9,11-([1,3]benzenomethano)oxeto[3',2':4,5]benzo[1,2-i][1,3,6,8]tetraoxacyclododecin-15-yl benzoate 在 四丁基氟化铵 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and biological activity of macrocyclic taxane analogues

  摘要：

  A series of paclitaxel analogues possessing a macrocyclic structure between the 7 and 10 positions has been prepared. These compounds possess in vitro activity against a paclitaxel resistant cell line and have in vivo activity comparable to paclitaxel. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.086
• 作为产物：
  描述：

  在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 以55%的产率得到(9R,10aS,11R,11aS,13aR,14aS,15S,16S,20S)-11a-acetoxy-16,20-dihydroxy-10a,17,17,19-tetramethyl-10-oxo-4,5,9,10,10a,11a,12,13a,14,14a-decahydro-11H-9,11-([1,3]benzenomethano)oxeto[3',2':4,5]benzo[1,2-i][1,3,6,8]tetraoxacyclododecin-15-yl benzoate
  参考文献：
  名称：

  Synthesis and biological activity of macrocyclic taxane analogues

  摘要：

  A series of paclitaxel analogues possessing a macrocyclic structure between the 7 and 10 positions has been prepared. These compounds possess in vitro activity against a paclitaxel resistant cell line and have in vivo activity comparable to paclitaxel. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.086