[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-14-(acetamidomethyl)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

• 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)-14-(acetamidomethyl)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• 化学式: C₄₇H₅₈N₂O₁₆
• 分子量: 906.981
• InChiKey: UNRBLZOZSRQBLE-MIDYMNAOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  65
• 可旋转键数：
  17
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  260
• 氢给体数：
  5
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  7,13-二-O-(三乙基硅烷基)浆果赤霉素III 在 咪唑 、 4-二甲氨基吡啶 、 N-溴代丁二酰亚胺(NBS) 、 sodium azide 、 过氧化氢苯甲酰 、 氢氟酸 、 对甲苯磺酸 、 溶剂黄146 、 N,N'-二环己基碳二亚胺 、 锌 作用下， 以 四氯化碳 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-14-(acetamidomethyl)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
  参考文献：
  名称：

  First synthesis and cytotoxic activity of novel docetaxel analogs modified at the C18-position

  摘要：

  To investigate the effect of the C-18 position of docetaxel in its cytotoxic activity, 18-modified docetaxel analogs were synthesized for the first time from the 18-brominated baccatin derivatives. All of these analogs were found to be less active than docetaxel in cytotoxic activity against four test cell lines. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10128-7

文献信息

• First synthesis and cytotoxic activity of novel docetaxel analogs modified at the C18-position
  作者：Kouichi Uoto、Ikuo Mitsui、Hirofumi Terasawa、Tsunehiko Soga

  DOI：10.1016/s0960-894x(97)10128-7

  日期：1997.12

  To investigate the effect of the C-18 position of docetaxel in its cytotoxic activity, 18-modified docetaxel analogs were synthesized for the first time from the 18-brominated baccatin derivatives. All of these analogs were found to be less active than docetaxel in cytotoxic activity against four test cell lines. (C) 1997 Elsevier Science Ltd.