(8R,9S,13S,14S,17S)-17-(6-羟基己基氨基)-13-甲基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-3-醇 | 110346-23-1

• 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
• 中文名称: (8R,9S,13S,14S,17S)-17-(6-羟基己基氨基)-13-甲基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-3-醇
• 英文名称: 17β-(6'-Hydroxy-1'-hexylamino)-1,3,5(10)-estratrien-3-ol
• 英文别名: Hexolame；(8R,9S,13S,14S,17S)-17-(6-hydroxyhexylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• CAS: 110346-23-1
• 化学式: C₂₄H₃₇NO₂
• 分子量: 371.563
• InChiKey: DPRSBWGNESQTLG-DJCPXJLLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  52.5
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (8R,9S,13S,14S,17S)-17-(6-羟基己基氨基)-13-甲基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-3-醇 在 氢氧化钾 作用下， 以 吡啶 、 乙醇 为溶剂， 生成 N-(6-Hydroxy-hexyl)-N-((8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)-acetamide
  参考文献：
  名称：

  Synthesis of some analogs of estradiol

  摘要：

  As part of a search for estradiol derivatives designed for conjugation to carboxyl or amine functions of anti-cancer agents or suitable derivatives thereof, estradiol analogs with side chains at the C-16 or -17 position were prepared for biological assay. These analogs include several which have a substituted nitrogenous function at C-17. The avidity of some of these analogs for binding to estrogen receptor was found to be of a low order.

  DOI：

  10.1016/0039-128x(85)90037-6
• 作为产物：
  描述：

  6-氨基-1-己醇 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 (8R,9S,13S,14S,17S)-17-(6-羟基己基氨基)-13-甲基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-3-醇
  参考文献：
  名称：

  Synthesis of some analogs of estradiol

  摘要：

  As part of a search for estradiol derivatives designed for conjugation to carboxyl or amine functions of anti-cancer agents or suitable derivatives thereof, estradiol analogs with side chains at the C-16 or -17 position were prepared for biological assay. These analogs include several which have a substituted nitrogenous function at C-17. The avidity of some of these analogs for binding to estrogen receptor was found to be of a low order.

  DOI：

  10.1016/0039-128x(85)90037-6