[(1S,2S,3R,4S,7S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-8,11-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | 340820-37-3

• 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: [(1S,2S,3R,4S,7S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-8,11-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• CAS: 340820-37-3
• 化学式: C₅₁H₆₇NO₁₆Si
• 分子量: 978.176
• InChiKey: VCJZBIBFTWFZAN-UTYIIRJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.04
• 重原子数：
  69
• 可旋转键数：
  20
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  237
• 氢给体数：
  3
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  [(1S,2S,3R,4S,7S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-8,11-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 在 silica gel 作用下， 以 二氯甲烷 为溶剂， 生成 [(1S,2S,3R,4S,7S,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-8,11-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
  参考文献：
  名称：

  Synthesis of metabolically blocked paclitaxel analogues

  摘要：

  The stereospecific syntheses of the metabolically blocked 6-alpha -F, Cl, Br paclitaxel, and 6-alpha -F-10-acetyldocetaxel are described and in vitro and in vivo activity is presented. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00066-x
• 作为产物：
  描述：

  [(1S,2S,3R,4S,7R,8S,9S,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 在 sodium hypochlorite 、 4-hydroxy-TEMPO benzoate 、 potassium bromide 作用下， 生成 [(1S,2S,3R,4S,7S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-8,11-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
  参考文献：
  名称：

  Synthesis of metabolically blocked paclitaxel analogues

  摘要：

  The stereospecific syntheses of the metabolically blocked 6-alpha -F, Cl, Br paclitaxel, and 6-alpha -F-10-acetyldocetaxel are described and in vitro and in vivo activity is presented. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00066-x