((4aR,4bS,6aS,12aS,12bR,14aS)-10-Methoxy-1,1,6a,12b-tetramethyl-1,2,3,4,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-7-oxa-benzo[b]chrysen-4a-yl)-methanol | 646522-29-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: ((4aR,4bS,6aS,12aS,12bR,14aS)-10-Methoxy-1,1,6a,12b-tetramethyl-1,2,3,4,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-7-oxa-benzo[b]chrysen-4a-yl)-methanol
• 英文别名: [(1R,2S,11S,14S,15R,20S)-6-methoxy-1,11,19,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-15-yl]methanol
• CAS: 646522-29-4
• 化学式: C₂₇H₄₀O₃
• 分子量: 412.613
• InChiKey: UZLCBFVFYUMASU-LDJRQFQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  30
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  38.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ((4aR,4bS,6aS,12aS,12bR,14aS)-10-Methoxy-1,1,6a,12b-tetramethyl-1,2,3,4,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-7-oxa-benzo[b]chrysen-4a-yl)-methanol 在 盐酸 、 4 A molecular sieve 、 一水合肼 、 pyridinium chlorochromate 作用下， 以 二氯甲烷 、 二乙二醇 为溶剂， 反应 16.5h， 生成 strongylophorine-22 methyl ether
  参考文献：
  名称：

  New Strongylophorines from the Okinawan Marine Sponge Petrosia (Strongylophora) corticata

  摘要：

  New strongylophorines-22 (1), -23 (2), -24 (3), and -25 (4) were isolated from the Okinawan sponge Petrosia (Strongylophora) corticata along with other known strongylophorines. The structures of these strongylophorines were determined on the basis of spectroscopic analysis and chemical conversions. Assessment was also made of the cytotoxicity of strongylophorines-1, -2, -3, -4, -22 (1), -23 (2), and -24 (3) toward HeLa cells.

  DOI：

  10.1021/np030312q
• 作为产物：
  描述：

  strongylophorine 9 在 盐酸 、 二异丁基氢化铝 、 一水合肼 作用下， 以 正己烷 、 二氯甲烷 、 二乙二醇 为溶剂， 反应 23.0h， 生成 ((4aR,4bS,6aS,12aS,12bR,14aS)-10-Methoxy-1,1,6a,12b-tetramethyl-1,2,3,4,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-7-oxa-benzo[b]chrysen-4a-yl)-methanol
  参考文献：
  名称：

  New Strongylophorines from the Okinawan Marine Sponge Petrosia (Strongylophora) corticata

  摘要：

  New strongylophorines-22 (1), -23 (2), -24 (3), and -25 (4) were isolated from the Okinawan sponge Petrosia (Strongylophora) corticata along with other known strongylophorines. The structures of these strongylophorines were determined on the basis of spectroscopic analysis and chemical conversions. Assessment was also made of the cytotoxicity of strongylophorines-1, -2, -3, -4, -22 (1), -23 (2), and -24 (3) toward HeLa cells.

  DOI：

  10.1021/np030312q