(8S,11S,13S,14S,17S)-11-chloro-11-[3,5-dichloro-4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one | 1356033-08-3

• 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: (8S,11S,13S,14S,17S)-11-chloro-11-[3,5-dichloro-4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• CAS: 1356033-08-3
• 化学式: C₂₉H₃₂Cl₃NO₂
• 分子量: 532.938
• InChiKey: BSQOBGACNJJKJP-PWPLQYRGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  40.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  米非司酮 在 三聚氯氰 作用下， 以 乙腈 为溶剂， 反应 48.0h， 以41%的产率得到(8S,11S,13S,14S,17S)-11-chloro-11-[3,5-dichloro-4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
  参考文献：
  名称：

  Lead diversification. Application to existing drug molecules: Mifepristone 1 and antalarmin 8

  摘要：

  A series of C-H functionalisation plate-based chemical screens and other C-H activation protocols were developed for the chemical diversification of drug molecules. In this Letter, metalloporphyrin and other catalytic oxidation systems are described in addition to chlorination. Mifepristone and antalarmin are used as substrates. The products obtained and the biological data demonstrate the potential utility of this approach. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.066

文献信息

• Lead diversification. Application to existing drug molecules: Mifepristone 1 and antalarmin 8
  作者：M. Abid Masood、Elizabeth Farrant、Inaki Morao、Marc Bazin、Manuel Perez、Mark E. Bunnage、Sally-Ann Fancy、Torren Peakman

  DOI：10.1016/j.bmcl.2011.10.066

  日期：2012.1

  A series of C-H functionalisation plate-based chemical screens and other C-H activation protocols were developed for the chemical diversification of drug molecules. In this Letter, metalloporphyrin and other catalytic oxidation systems are described in addition to chlorination. Mifepristone and antalarmin are used as substrates. The products obtained and the biological data demonstrate the potential utility of this approach. (C) 2011 Elsevier Ltd. All rights reserved.