(8R,9S,13S,14S)-17-((6-hydroxyhexyl)imino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | 110346-22-0

• 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: (8R,9S,13S,14S)-17-((6-hydroxyhexyl)imino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol
• 英文别名: (8R,9S,13S,14S)-17-[(E)-6-Hydroxy-hexylimino]-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol
• CAS: 110346-22-0
• 化学式: C₂₄H₃₅NO₂
• 分子量: 369.547
• InChiKey: NHKNXPFMTOSJSI-SVPADUAOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.24
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  52.82
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (8R,9S,13S,14S)-17-((6-hydroxyhexyl)imino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol 在 sodium tetrahydroborate 作用下， 以 吡啶 、 乙醇 为溶剂， 反应 3.0h， 生成 Acetic acid (8R,9S,13S,14S,17S)-17-[(6-acetoxy-hexyl)-acetyl-amino]-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl ester
  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 、 雌酚酮 以73%的产率得到(8R,9S,13S,14S)-17-((6-hydroxyhexyl)imino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol
  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