1-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)cyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)hexyl)-3-((tert-butyldimethylsilyl)oxy)urea | 1188932-07-1

• 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: 1-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)cyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)hexyl)-3-((tert-butyldimethylsilyl)oxy)urea
• CAS: 1188932-07-1
• 化学式: C₄₃H₈₄N₂O₄Si₃
• 分子量: 777.407
• InChiKey: CGGSTUPJYLSYBQ-SBNIZHHCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.06
• 重原子数：
  52.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  68.82
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)cyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)hexyl)-3-((tert-butyldimethylsilyl)oxy)urea 在 氢氟酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 以4.2 mg的产率得到1-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-dihydroxycyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)hexyl)-3-hydroxyurea
  参考文献：
  名称：

  Vitamin D receptor agonist/histone deacetylase inhibitor molecular hybrids

  摘要：

  Incorporation of zinc-binding groups into the side-chain of 1 alpha, 25-dihydroxyvitamin D-3 (1,25D) fully bifunctional hybrid molecules which act both as vitamin D receptor agonists and histone deacetylase inhibitors. These bifunctional hybrids display in vitro antiproliferative activity against the AT84 squamous carcinoma cell line while lacking the in vivo hypercalcemic effects of 1,25D. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.03.078
• 作为产物：
  描述：

  、 O-(叔丁基二甲基硅烷)羟胺 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 16.0h， 生成 1-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)cyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)hexyl)-3-((tert-butyldimethylsilyl)oxy)urea
  参考文献：
  名称：

  Vitamin D receptor agonist/histone deacetylase inhibitor molecular hybrids

  摘要：

  Incorporation of zinc-binding groups into the side-chain of 1 alpha, 25-dihydroxyvitamin D-3 (1,25D) fully bifunctional hybrid molecules which act both as vitamin D receptor agonists and histone deacetylase inhibitors. These bifunctional hybrids display in vitro antiproliferative activity against the AT84 squamous carcinoma cell line while lacking the in vivo hypercalcemic effects of 1,25D. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.03.078