(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[1-(dimethylamino)ethyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-(1-methoxyethenyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine

• 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: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[1-(dimethylamino)ethyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-(1-methoxyethenyl)phenyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
• 化学式: C₄₅H₇₁N₃O₃S
• 分子量: 734.1
• InChiKey: WJJFCCFRQCAHAS-OHELVDOUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  52
• 可旋转键数：
  9
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• [EN] C-19 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY<br/>[FR] TRITERPÉNOÏDES MODIFIÉS EN C-19 AYANT UNE ACTIVITÉ INHIBANT LA MATURATION DU VIH
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014123889A1

  公开（公告）日：2014-08-14

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, C-19 modified triterpenoids that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formulas (I) and (II), wherein R1 is as defined herein and does not represent either an isopropyl or isopropenyl group: (Formula (I)) and (Formula (II)). These compounds are useful for the treatment of HIV and AIDS.