4-((3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(4-fluorobenzylamino)acetyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yloxy)-2,2-dimethyl-4-oxobutanoic acid | 1326313-13-6

• 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-((3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(4-fluorobenzylamino)acetyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yloxy)-2,2-dimethyl-4-oxobutanoic acid
• 英文别名: 4-{[(1R,2R,5S,10S,13R,14R,17S,19R)-5-(2-{[(4-fluorophenyl)methyl]amino}acetyl)-1,2,14,18,18-pentamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-17-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid；4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-fluorophenyl)methylamino]acetyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• CAS: 1326313-13-6
• 化学式: C₄₄H₆₄FNO₅
• 分子量: 705.994
• InChiKey: SNDOYHUWCQRLGU-JNOAFQLYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  51
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  92.7
• 氢给体数：
  2
• 氢受体数：
  7

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.