1-(4,5-dihydro-3-((10R,13S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3-hydroxy-10,13-dimethyl-1H-cyclopenta[a]phenanthren-17-yl)-5-(4-methoxyphenyl)pyrazol-1-yl)ethanone | 1251915-86-2

• 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: 1-(4,5-dihydro-3-((10R,13S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3-hydroxy-10,13-dimethyl-1H-cyclopenta[a]phenanthren-17-yl)-5-(4-methoxyphenyl)pyrazol-1-yl)ethanone
• 英文别名: 1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• CAS: 1251915-86-2
• 化学式: C₃₁H₄₂N₂O₃
• 分子量: 490.686
• InChiKey: OKEYQEWFTPUQNX-UTHFOPHTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  36
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  62.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3β-hydroxy-pregn-5-en-17β-yl-3'-(p-methoxy)-phenylprop-2'-en-1'-one 、 溶剂黄146 在 一水合肼 作用下， 以84%的产率得到1-(4,5-dihydro-3-((10R,13S)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3-hydroxy-10,13-dimethyl-1H-cyclopenta[a]phenanthren-17-yl)-5-(4-methoxyphenyl)pyrazol-1-yl)ethanone
  参考文献：
  名称：

  Studies on novel D-ring substituted steroidal pyrazolines as potential anticancer agents

  摘要：

  An efficient and facile synthesis of 17-pyrazolinyl derivatives of pregnenolone and their evaluation as potential anticancer agents against various human cancer cell lines are reported. The scheme involves the transformation of the starting pregnenolone acetate into pregnenolone, conversion of pregnenolone to the corresponding benzylidine derivatives and finally the conversion of this derivative to the stable steroidal 17-pyrazoline. Various compounds 4b, 4c, 4e, 4f, 4h and 4j showed significant cytotoxic activity especially against HT-29, HCT-15, 502713 cell lines. (C) 2010 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2010.02.014