N-de-t-butoxycarbonyl-N-2-(1-hydroxy-2-methyl)propyloxycarbonyl-docetaxel | 154044-57-2

• 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: N-de-t-butoxycarbonyl-N-2-(1-hydroxy-2-methyl)propyloxycarbonyl-docetaxel
• 英文别名: RPR 104952；Docetaxel Hydroxy tert-Butylcarbamate；[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• CAS: 154044-57-2
• 化学式: C₄₃H₅₃NO₁₅
• 分子量: 823.892
• InChiKey: HABZZLXXUPZIJD-VCVYQWHSSA-N

物化性质

• 熔点：
  165-168°C
• 沸点：
  932.9±65.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（轻微、加热）、乙酸乙酯（轻微）、甲醇（轻微）

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  59
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  245
• 氢给体数：
  6
• 氢受体数：
  15

ADMET

代谢

羟基多西他赛是多西他赛的一个已知人体代谢物。

Hydroxy-Docetaxel is a known human metabolite of docetaxel.

来源:NORMAN Suspect List Exchange

反应信息

• 作为产物：
  描述：

  2-<2-methyl-1-(4-methoxyphenyl)methoxy>propyl-1',2',2',2'-tetrachloroethyl-carbonate 在 吡啶 、 2,3-二氯-5,6-二氰基-1,4-苯醌 、 锌 作用下， 以 甲醇 、 二氯甲烷 、 水 、 溶剂黄146 为溶剂， 反应 8.25h， 生成 N-de-t-butoxycarbonyl-N-2-(1-hydroxy-2-methyl)propyloxycarbonyl-docetaxel
  参考文献：
  名称：

  Partial synthesis of major human metabolites of docetaxel

  摘要：

  The structures and synthesis of the four major human metabolites of docetaxel are reported. These metabolites, i.e. compounds 3, 4a,b and 5, are side-chain oxidation derivatives. They were prepared by partial synthesis from the previously described amino-taxoid 8 using mixed-carbonates as acylation reagents. In vitro biological activities are detailed.

  DOI：

  10.1016/s0040-4020(01)81761-0

文献信息

• Partial synthesis of major human metabolites of docetaxel
  作者：Alain Commerçon、Jean-Dominique Bourzat、Daniel Bézard、Marc Vuilhorgne

  DOI：10.1016/s0040-4020(01)81761-0

  日期：1994.8

  The structures and synthesis of the four major human metabolites of docetaxel are reported. These metabolites, i.e. compounds 3, 4a,b and 5, are side-chain oxidation derivatives. They were prepared by partial synthesis from the previously described amino-taxoid 8 using mixed-carbonates as acylation reagents. In vitro biological activities are detailed.