(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-((2R,3R)-5-acetyl-3-methyltetrahydrofuran-2-yl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-((2R,3R)-5-acetyl-3-methyltetrahydrofuran-2-yl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
• 英文别名: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(2R,3R)-5-acetyl-3-methyloxolan-2-yl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• 化学式: C₆₂H₁₀₉N₁₁O₁₃
• 分子量: 1216.61
• InChiKey: ISAWPVUEDPNXKH-FGAWDVMJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  86
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  285
• 氢给体数：
  4
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-((2R,3R)-5-acetyl-3-methyltetrahydrofuran-2-yl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone 在 盐酸 、 palladium 10% on activated carbon 、 potassium tert-butylate 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， -78.0~20.0 ℃ 、101.33 kPa 条件下， 反应 19.67h， 生成 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-33-((2R,3R)-5-isopropyl-3-methyltetrahydrofuran-2-yl)-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
  参考文献：
  名称：

  Potent and Specific Inhibition of NTCP-Mediated HBV/HDV Infection and Substrate Transporting by a Novel, Oral-Available Cyclosporine A Analogue

  摘要：

  DOI：

  10.1021/acs.jmedchem.0c01484
• 作为产物：
  描述：

  cyclosporin A 在 Jones reagent 作用下， 以 丙酮 为溶剂， 反应 16.0h， 以24.6%的产率得到(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-((2R,3R)-5-acetyl-3-methyltetrahydrofuran-2-yl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
  参考文献：
  名称：

  Potent and Specific Inhibition of NTCP-Mediated HBV/HDV Infection and Substrate Transporting by a Novel, Oral-Available Cyclosporine A Analogue

  摘要：

  DOI：

  10.1021/acs.jmedchem.0c01484

文献信息

• Potent and Specific Inhibition of NTCP-Mediated HBV/HDV Infection and Substrate Transporting by a Novel, Oral-Available Cyclosporine A Analogue
  作者：Yang Liu、Hanying Ruan、Ying Li、Guoliang Sun、Xiao Liu、Wenhui He、Fengfeng Mao、Miaomiao He、Liwei Yan、Guocai Zhong、Huan Yan、Wenhui Li、Zhiyuan Zhang

  DOI：10.1021/acs.jmedchem.0c01484

  日期：2021.1.14