2,2-dimethyl-4-oxo-4-({(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethyl)-2-oxo-3a-[({[3-(trifluoromethyl)phenyl]methyl}amino)acetyl]-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl}oxy)butanoic acid | 1326312-72-4

• 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: 2,2-dimethyl-4-oxo-4-({(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethyl)-2-oxo-3a-[({[3-(trifluoromethyl)phenyl]methyl}amino)acetyl]-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl}oxy)butanoic acid
• 英文别名: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• CAS: 1326312-72-4
• 化学式: C₄₅H₆₂F₃NO₆
• 分子量: 769.986
• InChiKey: UCRVOZORJHXOON-YGIVPNGQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  55
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  10

文献信息

• [EN] DERIVATIVES OF BETULIN<br/>[FR] DÉRIVÉS DE BÉTULINE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011100308A1

  公开（公告）日：2011-08-18

  The present invention relates to a compound characterized by Formula I or a pharmaceutically acceptable salt thereof, wherein R1, R2, R3, X, and Y are as described herein. Compounds of the present invention are useful for the treatment of HIV-1.

  本发明涉及一种由化学式I或其药用可接受盐所表征的化合物，其中R1、R2、R3、X和Y如本文所述。本发明的化合物对HIV-1的治疗具有用途。
• DERIVATIVES OF BETULIN
  申请人：Gao Daxin

  公开号：US20120302534A1

  公开（公告）日：2012-11-29

  The present invention relates to a compound characterized by the following Formula I: or a pharmaceutically acceptable salt thereof, wherein R 1 , R 2 , R 3 , X, and Y are as described herein. Compounds of the present invention are useful for the treatment of HIV-1.