methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-2-cyano-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate | 1198228-17-9

• 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: methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-2-cyano-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• CAS: 1198228-17-9
• 化学式: C₂₆H₃₇NO₅
• 分子量: 443.583
• InChiKey: PTZZALXZXGZDPZ-XGCBAOPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  methyl (4R)-4-[(1S,2S,10R,12R,13R,14S,17R,18R,19S)-12,19-bis(methoxymethoxy)-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate 在 盐酸 、 1,3-二溴-5,5-二甲基海因 、 sodium methylate 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 77.0h， 生成 methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-2-cyano-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
  参考文献：
  名称：

  [EN] COMPOUNDS INCLUDING AN ANTI-INFLAMMATORY PHARMACORE AND METHODS OF USE
  [FR] COMPOSÉS COMPRENANT UN PHARMACORE ANTI-INFLAMMATOIRE ET PROCÉDÉS D'UTILISATION

  摘要：

  公开号：

  WO2009146218A8

文献信息

• BARDOXOLONE METHYL FOR THE TREATMENT OF OBESITY
  申请人：Reata Pharmaceuticals, Inc.

  公开号：EP2558105B1

  公开（公告）日：2019-11-20
• COMPOUNDS INCLUDING AN ANTI-INFLAMMATORY PHARMACORE AND METHODS OF USE
  申请人：Anderson Eric

  公开号：US20100048887A1

  公开（公告）日：2010-02-25

  This invention provides novel compounds comprising the following anti-inflammatory pharmacore: wherein X, R 1 and R 2 are defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising such compounds, methods and intermediates useful for making the compounds, and methods of using the compounds and compositions.
• NATURAL PRODUCT ANALOGS INCLUDING AN ANTI-INFLAMMATORY CYANOENONE PHARMACORE AND METHODS OF USE
  申请人：REATA PHARMACEUTICALS, INC.

  公开号：US20160145200A1

  公开（公告）日：2016-05-26

  This invention provides novel compounds comprising the following anti-inflammatory pharmacore: wherein X, R 1 and R 2 are defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising such compounds, methods and intermediates useful for making the compounds, and methods of using the compounds and compositions.
• METHODS OF TREATING OBESITY USING ANTIOXIDANT INFLAMMATION MODULATORS
  申请人：REATA PHARMACEUTICALS, INC.

  公开号：US20190076443A1

  公开（公告）日：2019-03-14

  The present invention relates to methods of treating and/or preventing obesity comprising the administration of antioxidant inflammation modulators described herein, including for example bardoxolone methyl.
• US8258329B2
  申请人：——

  公开号：US8258329B2

  公开（公告）日：2012-09-04