(S)-2-allyloxycarbonylaminopropionic acid (S)-1-[4-((8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-pentafluoroethyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)phenyl]ethyl ester | 1262114-45-3

• 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: (S)-2-allyloxycarbonylaminopropionic acid (S)-1-[4-((8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-pentafluoroethyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)phenyl]ethyl ester
• 英文别名: (S)-2-Allyloxycarbonylaminopropionic acid (S)-1-[4-((8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-pentafluoroethyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)phenyl]ethy lester；[(1S)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate
• CAS: 1262114-45-3
• 化学式: C₃₅H₄₀F₅NO₆
• 分子量: 665.698
• InChiKey: IYORCEXLSQCHOE-XMWMCSFVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  47
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-((S)-1-hydroxyethyl)phenyl]-1 3-methyl-17-pentafluoroethyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 、 Aloc-L-丙氨酸二环己胺盐 以87 mg (44%) of the title compound were isolated as a colourless foam的产率得到(S)-2-allyloxycarbonylaminopropionic acid (S)-1-[4-((8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-pentafluoroethyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)phenyl]ethyl ester
  参考文献：
  名称：

  17-HYDROXY-17-PENTAFLUORETHYL-ESTRA-4,9(10)-DIEN-11-ACYLOXYALKYLENE PHENYL DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF AND USE THEREOF FOR TREATING DISEASES

  摘要：

  本发明涉及公式I的17-羟基-13-甲基-17-五氟乙基-11-酰氧基烷基苯基十二氢环戊并[a]芘-3-酮衍生物，具有孕激素拮抗作用，以及其制备方法，用于治疗和/或预防疾病的用途，以及用于生产治疗和/或预防疾病的药物，特别是用于治疗子宫肌瘤（肌瘤，子宫平滑肌瘤），子宫内膜异位症，月经过多，脑膜瘤，激素依赖性乳腺癌和与绝经相关的症状，或用于生育控制和紧急避孕。

  公开号：

  US20120232042A1

文献信息

• 17-hydroxy-17-pentafluorethyl-estra-4,9(10)-dien-11-acyloxyalkylene phenyl derivatives, methods for the production thereof and use thereof for treating diseases
  申请人：Klar Ulrich

  公开号：US09096639B2

  公开（公告）日：2015-08-04

  The invention relates to 17-hydroxy-13-methyl-17-pentafluoroethyl-11-acyloxyalkylenephenyldodecahydrocyclopenta[a]phenanthren-3-one derivatives of the formula I with progesterone-antagonizing action and to processes for preparation thereof, to use thereof for treatment and/or prophylaxis of disorders and to the use thereof for production of medicaments for treatment and/or prophylaxis of disorders, especially of fibroids of the uterus (myomas, uterine leiomyomas), endometriosis, heavy menstrual bleeds, meningiomas, hormone-dependent breast cancers and complaints associated with the menopause, or for fertility control and emergency contraception.

  本发明涉及具有孕激素拮抗作用的17-羟基-13-甲基-17-五氟乙基-11-酰氧烷基苯基十二氢环戊并[α]苯并[3,4-b]吡喃酮衍生物，以及其制备方法，用于治疗和/或预防疾病的用途，以及用于制备治疗和/或预防疾病的药物，特别是用于治疗子宫肌瘤（肌瘤，子宫平滑肌瘤），子宫内膜异位症，月经过多，脑膜瘤，激素依赖性乳腺癌和与更年期相关的症状，或用于生育控制和紧急避孕。