4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-5-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoacetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,90^14,19]henicos-8-en-17-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid | 1326312-40-6

• 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,2R,5R,10S,13R,14R,17S,19R)-5-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoacetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,90^14,19]henicos-8-en-17-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid
• 英文别名: 4-{[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(4-fluorophenyl)amino](oxo)acetyl]-5a,5b,8,8,11a-pentamethyl-1-(methylethyl)-2-oxo-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}-2,2-dimethyl-4-oxobutanoic acid；2,2-dimethyl-4-oxo-4-({(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethyl)-3a-[[4-(methylsulfonyl)-1-piperazinyl](oxo)acetyl]-2-oxo-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；4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetyl]-2-oxo-1-propan-2-yl-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: 1326312-40-6
• 化学式: C₄₂H₆₄N₂O₉S
• 分子量: 773.044
• InChiKey: BCZJBFWHXSCGCU-TWMJUEBWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  54
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  164
• 氢给体数：
  1
• 氢受体数：
  10

文献信息

• 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.