[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzamido-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoate | 455906-74-8

• 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,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzamido-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoate
• CAS: 455906-74-8
• 化学式: C₅₇H₈₄N₂O₁₄Si₂
• 分子量: 1077.47
• InChiKey: ZJKPJQOHNZTCRX-KVFMCOAESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.46
• 重原子数：
  75
• 可旋转键数：
  24
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  211
• 氢给体数：
  3
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzamido-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoate 在 吡啶 、 氢氟酸 作用下， 生成 docetaxel
  参考文献：
  名称：

  Synthesis of the 2α-benzoylamido analogue of docetaxel

  摘要：

  The 2 alpha -benzoylamido analogue of docetaxel 2 was synthesized with a double inversion of the C-2 configuration as the key step, and its cytotoxic activity towards three tumor cell lines was tested. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02243-7
• 作为产物：
  描述：

  [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-azido-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate 在 palladium on activated charcoal 氢气 、 碳酸氢钠 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 水 、 乙酸乙酯 为溶剂， 生成 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzamido-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoate
  参考文献：
  名称：

  Synthesis of the 2α-benzoylamido analogue of docetaxel

  摘要：

  The 2 alpha -benzoylamido analogue of docetaxel 2 was synthesized with a double inversion of the C-2 configuration as the key step, and its cytotoxic activity towards three tumor cell lines was tested. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02243-7