{(RS)-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]ethoxy}acetonitrile | 1262053-13-3

• 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: {(RS)-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]ethoxy}acetonitrile
• 英文别名: {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]ethoxy}acetonitrile；{(RS)-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]ethoxy}acetonitrile；2-[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]ethoxy]acetonitrile
• CAS: 1262053-13-3
• 化学式: C₃₀H₃₂F₅NO₃
• 分子量: 549.581
• InChiKey: BPLRJJSCUIPJGY-FABDWHEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  39
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-((RS)-1-hydroxyethyl)phenyl]-13-methyl-17-pentafluoroethyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 、 溴乙腈 以16 mg (8%) of the title compound were isolated as a colourless foam的产率得到{(RS)-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]ethoxy}acetonitrile
  参考文献：
  名称：

  17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIENE-11-METHYLENE OXYALKYLENE ARYL DERIVATIVES, PROCESS FOR PREPARATION THEREOF, AND USE THEREOF FOR TREATMENT OF DISEASES

  摘要：

  本发明涉及一种具有孕激素拮抗作用的17-羟基-17-五氟乙基-1,4,9（10）-二烯-11-亚甲氧基烷基芳基衍生物（式I），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，激素依赖性乳腺癌以及与绝经相关的症状，或用于生育控制和紧急避孕。

  公开号：

  US20120184515A1

文献信息

• 17-hydroxy-17-pentafluoroethyl-estra-4,9(10)-diene-11-methylene oxyalkylene aryl derivatives, process for preparation thereof, and use thereof for treatment of diseases
  申请人：Klar Ulrich

  公开号：US09096640B2

  公开（公告）日：2015-08-04

  The invention relates to 17-hydroxy-17-pentafluoroethylestra-4,9(10)-diene-11-methyleneoxyalkylenearyl derivative of the formula I with progesterone-antagonising 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.

  本发明涉及式I的17-羟基-17-五氟乙基雌-4,9（10）-二烯-11-亚甲氧基烷基芳基衍生物，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制备治疗和/或预防疾病的药物，特别是用于子宫肌瘤（子宫肌瘤，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有关的症状，或用于生育控制和紧急避孕。
• 17-HYDROXY-17-PENTAFLUORETHYL-ESTRA-4,9(10)-DIEN-11-METHYLENOXYALKYLENARYL-DERIVATE, VERFAHREN ZU IHRER HERSTELLUNG UND IHRE VERWENDUNG ZUR BEHANDLUNG VON KRANKHEITEN
  申请人：Bayer Intellectual Property GmbH

  公开号：EP2456779B1

  公开（公告）日：2015-04-15
• US9096640B2
  申请人：——

  公开号：US9096640B2

  公开（公告）日：2015-08-04