(S)-2,2-Difluoro-3-[2-[(1R,3aS,7aR)-1-((R)-5-methoxymethoxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-4-methylene-cyclohexanol | 222535-36-6

• 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)-2,2-Difluoro-3-[2-[(1R,3aS,7aR)-1-((R)-5-methoxymethoxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-4-methylene-cyclohexanol
• 英文别名: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-difluoro-4-methylidenecyclohexan-1-ol
• CAS: 222535-36-6
• 化学式: C₂₉H₄₆F₂O₃
• 分子量: 480.679
• InChiKey: HFYVRZGZUJDCDJ-JWARSEMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  34
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  38.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (S)-2,2-Difluoro-3-[2-[(1R,3aS,7aR)-1-((R)-5-methoxymethoxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-4-methylene-cyclohexanol 在 二氧化硫 作用下， 以75%的产率得到(S)-4,4-Difluoro-3-[(1R,3aS,7aR)-1-((R)-5-methoxymethoxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2λ⁶-benzo[c]thiophen-5-ol
  参考文献：
  名称：

  4,4-Difluoro-1α,25-dihydroxyvitamin D3: Analog to probe A-ring conformation in vitamin D-receptor complex

  摘要：

  4,4-Difluoro-1 alpha,25-dihydroxyvitamin D-3 was synthesized from ergosterol and analysis of its F-19 NMR showed it to be a useful probe to analyze the receptor-bound A-ring conformation of vitamin D. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00030-1
• 作为产物：
  描述：

  (3R,9S,10R,13R,14R,17R)-4,4-Difluoro-17-((R)-5-methoxymethoxy-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 生成 (S)-2,2-Difluoro-3-[2-[(1R,3aS,7aR)-1-((R)-5-methoxymethoxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-4-methylene-cyclohexanol
  参考文献：
  名称：

  4,4-Difluoro-1α,25-dihydroxyvitamin D3: Analog to probe A-ring conformation in vitamin D-receptor complex

  摘要：

  4,4-Difluoro-1 alpha,25-dihydroxyvitamin D-3 was synthesized from ergosterol and analysis of its F-19 NMR showed it to be a useful probe to analyze the receptor-bound A-ring conformation of vitamin D. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00030-1