4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol | 1267583-77-6

• 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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• CAS: 1267583-77-6
• 化学式: C₇H₁₇NO₅*C₃₆H₅₈O₅
• 分子量: 766.069
• InChiKey: UXDOQXGVWSOGBJ-SCMVQZFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.98
• 重原子数：
  54
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  194
• 氢给体数：
  7
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  3β-3-(3',3'-dimethylsuccinyloxy)-lupan-28-al 、 N-甲基-D-葡胺 以 甲醇 为溶剂， 生成 4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
  参考文献：
  名称：

  Triterpene derivatives that inhibit human immunodeficiency virus type 1 replication

  摘要：

  Triterpene derivatives were analyzed for anti-HIV-1 activity and for cellular toxicity. Betulinic aldehyde, betulinic nitrile, and morolic acid derivatives were identified to have anti-HIV-1 activity. These derivatives inhibit a late step in virus replication, likely virus maturation. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.078