11β-(4-N-trifluoroacetamidophenyl)-17α-acetoxy-19-norpregna-4,9-diene-3,20-dione | 244206-53-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 11β-(4-N-trifluoroacetamidophenyl)-17α-acetoxy-19-norpregna-4,9-diene-3,20-dione
• 英文别名: (8S,11R,13S,14S,17R)-17-Acetyl-13-methyl-3-oxo-11-(4-(2,2,2-trifluoroacetamido)phenyl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate；[(8S,11R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-11-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• CAS: 244206-53-9
• 化学式: C₃₀H₃₂F₃NO₅
• 分子量: 543.583
• InChiKey: YAQGVRFTQIQDLY-DQFOBABISA-N

物化性质

• 沸点：
  669.9±55.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  39
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  89.5
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  11β-(4-N-trifluoroacetamidophenyl)-17α-acetoxy-19-norpregna-4,9-diene-3,20-dione 在 potassium hydrogencarbonate 作用下， 以 甲醇 为溶剂， 反应 18.0h， 以440 mg的产率得到CDB-3963
  参考文献：
  名称：

  Synthesis of N-desmethyl derivatives of 17α-acetoxy-11β- (4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione and mifepristone1 Substrates for the synthesis of radioligands

  摘要：

  The syntheses of N-desmethyl derivatives of CDB-2914 and the mono-N-desmethyl derivative of Mifepristone are described. We also describe the use of the mono-desmethyl derivatives as substrates for the synthesis of N-tritomethyl derivatives of CDB-2914 and Mifepristone with high specific activity (ca. 80 Ci/mmol), which serve as radioligands for radioimmunoassay. (C) 1999 Elsevier Science Inc. All rights reserved.

  DOI：

  10.1016/s0039-128x(98)00086-5
• 作为产物：
  描述：

  3,3,20,20-bis(ethylene-dioxy)-17α-hydroxy-19-norpregna-5(10),9(11)-diene 在 硫酸 、 双氧水 、 氯化铵 、 对甲苯磺酸 、 magnesium 、 六氟丙酮 、 copper(l) chloride 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 2.5h， 生成 11β-(4-N-trifluoroacetamidophenyl)-17α-acetoxy-19-norpregna-4,9-diene-3,20-dione
  参考文献：
  名称：

  Synthesis of N-desmethyl derivatives of 17α-acetoxy-11β- (4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione and mifepristone1 Substrates for the synthesis of radioligands

  摘要：

  The syntheses of N-desmethyl derivatives of CDB-2914 and the mono-N-desmethyl derivative of Mifepristone are described. We also describe the use of the mono-desmethyl derivatives as substrates for the synthesis of N-tritomethyl derivatives of CDB-2914 and Mifepristone with high specific activity (ca. 80 Ci/mmol), which serve as radioligands for radioimmunoassay. (C) 1999 Elsevier Science Inc. All rights reserved.

  DOI：

  10.1016/s0039-128x(98)00086-5