2,2-dimethyl-4-oxo-4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-1,2,14,18,18-pentamethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-7-oxo-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-11-yl]oxy}butanoic acid | 1326312-41-7

• 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-{[(1R,2R,5R,10S,13R,14R,17S,19R)-1,2,14,18,18-pentamethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-7-oxo-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-11-yl]oxy}butanoic acid
• 英文别名: 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-methyl-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-methylpiperazin-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: 1326312-41-7
• 化学式: C₄₂H₆₄N₂O₇
• 分子量: 708.979
• InChiKey: MFJFVVDCLSNCFU-TWMJUEBWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  51
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  8

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.