(S)-6-((1R,3aS,7aR,E)-4-((Z)-2-((3S,4R,5R)-3,5-bis(tert-butyldimethylsilyloxy)-4-(3-(tert-butyldimethylsilyloxy)propoxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-indene-1-yl)-2-methylheptan-2-ol | 1217549-32-0

• 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: (S)-6-((1R,3aS,7aR,E)-4-((Z)-2-((3S,4R,5R)-3,5-bis(tert-butyldimethylsilyloxy)-4-(3-(tert-butyldimethylsilyloxy)propoxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-indene-1-yl)-2-methylheptan-2-ol
• CAS: 1217549-32-0
• 化学式: C₄₈H₉₂O₅Si₃
• 分子量: 833.512
• InChiKey: MXBHAGPPTGEXSH-VOSBNLEASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.17
• 重原子数：
  56.0
• 可旋转键数：
  16.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  57.15
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (S)-6-((1R,3aS,7aR,E)-4-((Z)-2-((3S,4R,5R)-3,5-bis(tert-butyldimethylsilyloxy)-4-(3-(tert-butyldimethylsilyloxy)propoxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-indene-1-yl)-2-methylheptan-2-ol 在 氢氟酸 作用下， 以 水 、 乙腈 为溶剂， 以53%的产率得到(1R,2R,3S,Z)-5-((E)-2-((1R,3aS,7aR)-1-((S)-6-hydroxy-6-methylheptan-2-yl)-7a-methyldihydro-1H-inden-4-(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-2-(3-hydroxypropoxy)-4-methylenecyclohexane-1,3-diol
  参考文献：
  名称：

  Synthesis of 20-Epi-eldecalcitol [20-Epi-1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3: 20-Epi-ED-71]

  摘要：

  A convergent synthesis of biologically interesting 20-epi-eldecalcitol which possesses an inverted C-21 methyl substituent at the 20-position of the side chain of 1 alpha,25-dihydroxy-2 beta-(3-hydroxypropoxy)vitamin D-3 (eldecalcitol) is described.

  DOI：

  10.3987/com-09-11871
• 作为产物：
  描述：

  (E)-(20S)-de-A,B-8-(bromomethylene)cholestan-25-ol 、 (4R,5S,6S)-4,6-di(tertbutyldimethylsilyloxy)-5-[3-(t-butyldimethylsilyloxy)propoxy]-7-octen-2-yne 在 四(三苯基膦)钯 、 三乙胺 作用下， 以 甲苯 为溶剂， 以43%的产率得到(S)-6-((1R,3aS,7aR,E)-4-((Z)-2-((3S,4R,5R)-3,5-bis(tert-butyldimethylsilyloxy)-4-(3-(tert-butyldimethylsilyloxy)propoxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-indene-1-yl)-2-methylheptan-2-ol
  参考文献：
  名称：

  Synthesis of 20-Epi-eldecalcitol [20-Epi-1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3: 20-Epi-ED-71]

  摘要：

  A convergent synthesis of biologically interesting 20-epi-eldecalcitol which possesses an inverted C-21 methyl substituent at the 20-position of the side chain of 1 alpha,25-dihydroxy-2 beta-(3-hydroxypropoxy)vitamin D-3 (eldecalcitol) is described.

  DOI：

  10.3987/com-09-11871