17α-acetoxy-11β-(4-N-acetyl-N-methylaminophenyl)-19-norpregna-4,9-diene-3,20-dione | 244206-56-2

• 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: 17α-acetoxy-11β-(4-N-acetyl-N-methylaminophenyl)-19-norpregna-4,9-diene-3,20-dione
• 英文别名: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[acetyl(methyl)amino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• CAS: 244206-56-2
• 化学式: C₃₁H₃₇NO₅
• 分子量: 503.638
• InChiKey: OPMHQLVARSQUKR-PABOLRIOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.46
• 重原子数：
  37.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  80.75
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  (5R,8S,11R,13S,14S,17R)-13-methyl-11-(4-(methyl(trimethylsilyl)amino)phenyl)-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol 在 硫酸 、 对甲苯磺酸 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 1.33h， 生成 17α-acetoxy-11β-(4-N-acetyl-N-methylaminophenyl)-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