2β-(<3-H3>-3-hydroxypropoxy)-1α,3β,25-tris(tert-butyldimethylsilyloxy)cholesta-5,7-diene | 242130-63-8

• 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: 2β-(<3-H3>-3-hydroxypropoxy)-1α,3β,25-tris(tert-butyldimethylsilyloxy)cholesta-5,7-diene
• 英文别名: 3-[[(1R,2R,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(2R)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-1-tritiopropan-1-ol
• CAS: 242130-63-8
• 化学式: C₄₈H₉₂O₅Si₃
• 分子量: 835.504
• InChiKey: GEBIMOPYSPUJRW-UEBJRVDXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.86
• 重原子数：
  56
• 可旋转键数：
  18
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  57.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2β-(<3-H3>-3-hydroxypropoxy)-1α,3β,25-tris(tert-butyldimethylsilyloxy)cholesta-5,7-diene 在 4 Angstroem MS 、 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以60%的产率得到2β-(<3-H3>-3-hydroxypropoxy)-1α,3β,25-trihydroxycholesta-5,7-diene
  参考文献：
  名称：

  Synthesis of tritiated 1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (ED-71)1

  摘要：

  The synthesis of tritiated 1 alpha,25-dihydroxy-2 beta-(3-hydroxypropoxy)vitamin D-3 (ED-71), [2 beta(3-H-3)]ED-71 ((3) under bar) and [26,27-H-3(6)]ED-71 ((4) under bar) is described. The former was prepared by reduction of a precausor containing a formyl group in the A-ring part with sodium borotritiide while the latter was labeled in the side chain using tritiated methylmagnesium iodide. The specific activity of (3) under bar was 13.2Ci/mmol and that of (4) under bar 138.0Ci/mmol.

  DOI：

  10.1002/(sici)1099-1344(199906)42:6<519::aid-jlcr213>3.0.co;2-d
• 作为产物：
  描述：

  1α,3β,25-trihydroxy-2β-(3-hydroxypropoxy)cholesta-5,7-diene 在 咪唑 、 lithium aluminium tetrahydride 、 sodium borotritide 、 地昔帕明 、 三光气 、 二甲基亚砜 、 三乙胺 作用下， 以 四氢呋喃 、 吡啶 、 乙醇 为溶剂， 反应 25.92h， 生成 2β-(<3-H3>-3-hydroxypropoxy)-1α,3β,25-tris(tert-butyldimethylsilyloxy)cholesta-5,7-diene
  参考文献：
  名称：

  Synthesis of tritiated 1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (ED-71)1

  摘要：

  The synthesis of tritiated 1 alpha,25-dihydroxy-2 beta-(3-hydroxypropoxy)vitamin D-3 (ED-71), [2 beta(3-H-3)]ED-71 ((3) under bar) and [26,27-H-3(6)]ED-71 ((4) under bar) is described. The former was prepared by reduction of a precausor containing a formyl group in the A-ring part with sodium borotritiide while the latter was labeled in the side chain using tritiated methylmagnesium iodide. The specific activity of (3) under bar was 13.2Ci/mmol and that of (4) under bar 138.0Ci/mmol.

  DOI：

  10.1002/(sici)1099-1344(199906)42:6<519::aid-jlcr213>3.0.co;2-d