4-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(N-(4-chlorobenzyl)acetamido)ethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-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 | 1443460-83-0

• 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-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(N-(4-chlorobenzyl)acetamido)ethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-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
• 英文别名: US10064873, Example 13；4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[acetyl-[(4-chlorophenyl)methyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-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: 1443460-83-0
• 化学式: C₄₆H₆₆ClNO₆
• 分子量: 764.486
• InChiKey: MMRNXZXTJQVIDL-IERACFLLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.1
• 重原子数：
  54
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)amino)ethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-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 hydrochloride 、 乙酸酐 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以41%的产率得到4-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(N-(4-chlorobenzyl)acetamido)ethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-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
  参考文献：
  名称：

  [EN] DERIVATIVES OF BETULIN
  [FR] DÉRIVÉS DE BÉTULINE

  摘要：

  本发明涉及具有以下式I结构的化合物，或其药用可接受的盐。本发明的化合物可用于治疗或预防HIV。

  公开号：

  WO2013090664A1

文献信息

• DERIVATIVES OF BETULIN
  申请人：GlaxoSmithKline LLC

  公开号：US20160120878A1

  公开（公告）日：2016-05-05

  The present invention relates to compounds characterized by having a structure according to the following formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.

  本发明涉及具有以下I式结构的化合物或其药学上可接受的盐。本发明的化合物对于治疗或预防HIV是有用的。
• Derivatives of Betulin
  申请人：GlaxoSmithKline LLC

  公开号：US20130184263A1

  公开（公告）日：2013-07-18

  The present invention relates to compounds characterized by having a structure according to the following Formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.

  本发明涉及具有以下I式结构的化合物： 或其药学上可接受的盐。本发明的化合物对于治疗或预防HIV具有有用的作用。
• Compounds and compositions for treating HIV with derivatives of Betulin
  申请人：GlaxoSmithKline LLC

  公开号：US10064873B2

  公开（公告）日：2018-09-04

  The present invention relates to compounds characterized by having a structure according to the following Formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.

  本发明涉及化合物，其特征在于具有如下式 I 的结构： 或其药学上可接受的盐。本发明的化合物可用于治疗或预防艾滋病毒。
• Pharmaceutical Compositions
  申请人：GLAXOSMITHKLINE LLC

  公开号：US20150313917A1

  公开（公告）日：2015-11-05

  The present invention relates to long acting pharmaceutical compositions of betulin derivatives or pharmaceutically acceptable salts thereof, useful in the treatment or prevention of Human Immunodeficiency Virus (HIV) infections.
• COMPOUNDS AND COMPOSITIONS FOR TREATING HIV WITH DERIVATIVES OF BETULIN
  申请人：GlaxoSmithKline LLC

  公开号：US20170252356A1

  公开（公告）日：2017-09-07

  The present invention relates to compounds characterized by having a structure according to the following Formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.