S-2-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis(tert-butyldimethylsilyloxy)cyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)hexylamino)-2-oxoethylethanethioate | 1188931-97-6

• 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: S-2-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis(tert-butyldimethylsilyloxy)cyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)hexylamino)-2-oxoethylethanethioate
• CAS: 1188931-97-6
• 化学式: C₄₀H₇₃NO₄SSi₂
• 分子量: 720.261
• InChiKey: QQTRXPTVTGQPHI-AATLWLBCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.22
• 重原子数：
  48.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  S-2-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis(tert-butyldimethylsilyloxy)cyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)hexylamino)-2-oxoethylethanethioate 在 甲醇 、 sodium methylate 作用下， 反应 4.0h， 生成
  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：

  S-乙酰巯基乙酸 、 (R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis(tert-butyldimethylsilyloxy)cyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)hexan-1-amine 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 S-2-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-bis(tert-butyldimethylsilyloxy)cyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)hexylamino)-2-oxoethylethanethioate
  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