(7R,8S,9S,11S,13S,14S,17S)-11-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

• 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: (7R,8S,9S,11S,13S,14S,17S)-11-methoxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• 化学式: C₂₀H₂₈O₃
• 分子量: 316.4
• InChiKey: HGIXERKZATWRPG-BYKLXLEXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

文献信息

• Systems and methods for rapid evaluation and design of molecules for predicted biological activity
  申请人：——

  公开号：US20040002052A1

  公开（公告）日：2004-01-01

  The computer-based systems and methods are for rapidly evaluating molecules for suspected biological activity and relative potency, and for designing molecules for desired biological activity. The systems and methods enable rapid screening of large molecular databases using one or more search engines designed to identify molecules predicted to possess specific biological activities.

  基于计算机的系统和方法用于快速评估分子的可疑生物活性和相对效力，以及设计具有所需生物活性的分子。这些系统和方法可利用一个或多个搜索引擎快速筛选大型分子数据库，以识别预测具有特定生物活性的分子。
• [EN] METHOD OF MAKING AND USING 7ALPHA-METHYL-11BETA-METHOXY ESTRADIOL<br/>[FR] PROCEDE DE PREPARATION DE D'UTILISATION DE 7ALPHA-METHYL-11BETA-METHOXY ESTRADIOL
  申请人：ACCELERATED PHARMACEUTICALS IN

  公开号：WO2002022645A2

  公开（公告）日：2002-03-21

  The present invention provides molecules, designed using the estrogen pharmacophore, that possess predicted and demonstrated estrogenic and/or estrogenic modulatory biological activity. The present invention also provides a method for chemically synthesizing 11β-methoxy-7α-methylestra-1,3,5(10)-triene-3,17β-diol and related molecules. New uses for 11β-methoxy-7α-methylestra-1,3,5(10)-triene-3,17β-diol, for providing estrogenic bioactivity or estrogenic modulatory biological activity, when administered with a pharmaceutically or cosmetically acceptable carrier are also provided. The molecules of the present invention may be used to treat conditions in which estrogenic modulatory bioactivity or modulation of estrogenic biological activity is desired.
• [EN] METHOD OF MAKING 7ALPHA-METHYL-11BETA-METHOXY ESTRADIOL AND RELATED COMPOUNDS WITH ESTROGENIC ACTIVITY<br/>[FR] PROCEDE DE PREPARATION DE D'UTILISATION DE 7ALPHA-METHYL-11BETA-METHOXY ESTRADIOL
  申请人：——

  公开号：WO2002022645A3

  公开（公告）日：2002-09-26

  [EN] The present invention provides molecules, designed using the estrogen pharmacophore, that possess predicted and demonstrated estrogenic and/or estrogenic modulatory biological activity. The present invention also provides a method for chemically synthesizing 11 beta -methoxy-7 alpha -methylestra-1,3,5(10)-triene-3,17 beta -diol and related molecules. New uses for 11 beta -methoxy-7 alpha -methylestra-1,3,5(10)-triene-3,17 beta -diol, for providing estrogenic bioactivity or estrogenic modulatory biological activity, when administered with a pharmaceutically or cosmetically acceptable carrier are also provided. The molecules of the present invention may be used to treat conditions in which estrogenic modulatory bioactivity or modulation of estrogenic biological activity is desired.
  [FR] L'invention concerne des molécules conçues au moyen du pharmacophore d'oestrogène et possédant une activité biologique prédite et démontrée oestrogénique et/ou de modulation oestrogénique. Elle concerne également un procédé de synthèse chimique de 11 beta -méthoxy-7 alpha -méthylestra-1,3,5(10)-triène-3,17 beta -diol et de molécules apparentées. Elle concerne également de nouvelles utilisations de 11 beta -méthoxy-7 alpha -méthylestra-1,3,5(10)-triène-3,17 beta -diol afin d'exercer une bioactivité oestrogénique ou une activité biologique de modulation oestrogénique, quand on administre ces molécules avec un véhicule acceptable sur le plan pharmaceutique ou cosmétique. On peut utiliser ces molécules afin de traiter des états nécessitant une modulation de l'activité biologique oestrogénique.