4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(((S)-1,4-dimethoxy-1,4-dioxobutan-2-ylamino)methyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid | 1392111-48-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(((S)-1,4-dimethoxy-1,4-dioxobutan-2-ylamino)methyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
• 英文别名: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-3a-[[[(1S)-3-methoxy-1-methoxycarbonyl-3-oxo-propyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid；4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• CAS: 1392111-48-6
• 化学式: C₄₃H₆₁NO₆
• 分子量: 687.96
• InChiKey: GHFUNJRPHTUEAK-RKSJBJLTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  50
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• C-28 AMINES OF C-3 MODIFIED BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS
  申请人：Regueiro-Ren Alicia

  公开号：US20130029954A1

  公开（公告）日：2013-01-31

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, C-28 amines of C-3 modified betulinic acid derivatives that possess unique antiviral activity are provided as HIV maturation inhibitors. These compounds are useful for the treatment of HIV and AIDS. In particular, the following compounds are provided herein, including pharmaceutically acceptable salts thereof: a compound of formula I a compound of formula II and a compound of formula III

  本文介绍了具有药物和生物影响性质的化合物、它们的制药组合物和使用方法。具体而言，提供了C-3修饰的C-28胺基萜烯酸衍生物，其具有独特的抗病毒活性，可作为HIV成熟抑制剂。这些化合物可用于治疗HIV和艾滋病。特别地，本文提供以下化合物，包括其药学上可接受的盐：I式化合物、II式化合物和III式化合物。
• US8748415B2
  申请人：——

  公开号：US8748415B2

  公开（公告）日：2014-06-10