tert-butyl (4-((tert-butoxycarbonyl)amino)butyl)(3-(((3S,5S,8R,9S,10S,13S,14S,17R)-17-((S)-1-((tert-butyldimethylsilyl)oxy)propan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)propyl)carbamate | 1314807-90-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: tert-butyl (4-((tert-butoxycarbonyl)amino)butyl)(3-(((3S,5S,8R,9S,10S,13S,14S,17R)-17-((S)-1-((tert-butyldimethylsilyl)oxy)propan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)propyl)carbamate
• CAS: 1314807-90-3
• 化学式: C₄₅H₈₅N₃O₅Si
• 分子量: 776.272
• InChiKey: UENQVAZUMAKUEF-DYYCGJKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.19
• 重原子数：
  54.0
• 可旋转键数：
  14.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  89.13
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (4-((tert-butoxycarbonyl)amino)butyl)(3-(((3S,5S,8R,9S,10S,13S,14S,17R)-17-((S)-1-((tert-butyldimethylsilyl)oxy)propan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)propyl)carbamate 在 氯化亚砜 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  A concise synthesis and antimicrobial activities of 3-polyamino-23,24-bisnorcholanes as steroid–polyamine conjugates

  摘要：

  A series of steroid-polyamine conjugates were synthesized and evaluated for their antimicrobial activity. This study was focused on the effect of stereochemistry at the C-3 and C-5 of steroids and types of polyamine at C-3 on activity against various human pathogens. All the conjugates exhibited strong antimicrobial activities against Gram-positive strains. Compound 18 was found to be the most potent in these series with a MIC value as low as 1 mu g/mL against the bacterium Staphylococcus aureus ATCC6538P. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.048
• 作为产物：
  描述：

  N1,N5-双-Boc-亚精胺 、 (5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 在 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 为溶剂， 以68%的产率得到
  参考文献：
  名称：

  A concise synthesis and antimicrobial activities of 3-polyamino-23,24-bisnorcholanes as steroid–polyamine conjugates

  摘要：

  A series of steroid-polyamine conjugates were synthesized and evaluated for their antimicrobial activity. This study was focused on the effect of stereochemistry at the C-3 and C-5 of steroids and types of polyamine at C-3 on activity against various human pathogens. All the conjugates exhibited strong antimicrobial activities against Gram-positive strains. Compound 18 was found to be the most potent in these series with a MIC value as low as 1 mu g/mL against the bacterium Staphylococcus aureus ATCC6538P. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.048