(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-{4-[(RS)-1-(2-methylbenzothiazol-5-ylmethoxy)ethyl]phenyl}-17-pentafluoroethyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | 1262053-16-6

• 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: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-{4-[(RS)-1-(2-methylbenzothiazol-5-ylmethoxy)ethyl]phenyl}-17-pentafluoroethyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• 英文别名: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-{4-[1-(2-methylbenzothiazol-5-ylmethoxy)ethyl]phenyl}-17-pentafluoroethyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one；(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-{4-[(RS)-1-(2-methylbenzothiazol-5-ylmethoxy)ethyl]phenyl}-17-pentafluoroethyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one；(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[1-[(2-methyl-1,3-benzothiazol-5-yl)methoxy]ethyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• CAS: 1262053-16-6
• 化学式: C₃₇H₃₈F₅NO₃S
• 分子量: 671.772
• InChiKey: UPAMZBVWBCKALQ-MMOOCETISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  47
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  87.7
• 氢给体数：
  1
• 氢受体数：
  10

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 、 5-bromomethyl-2-methylbenzothiazole 以157 mg (24%) of the title compound were isolated as a colourless foam的产率得到(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-{4-[(RS)-1-(2-methylbenzothiazol-5-ylmethoxy)ethyl]phenyl}-17-pentafluoroethyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  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