(2aR,2a1R,3R,12aS,13aS,13bS,16R,17aS,19R,19aR,19bS)-16,19-dimethoxy-2a1,3,13b-trimethyl-2,2a,2a1,3,4,5,6,8,11,12a,13,13a,13b,14,15,16,17,17a,18,19,19a,19b-docosahydro-1H-naphtho[2',1':4,5]indeno[7,1-gh][1,6]dioxacyclotridecine | 1365549-59-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环己烷
• 英文名称: (2aR,2a1R,3R,12aS,13aS,13bS,16R,17aS,19R,19aR,19bS)-16,19-dimethoxy-2a1,3,13b-trimethyl-2,2a,2a1,3,4,5,6,8,11,12a,13,13a,13b,14,15,16,17,17a,18,19,19a,19b-docosahydro-1H-naphtho[2',1':4,5]indeno[7,1-gh][1,6]dioxacyclotridecine
• CAS: 1365549-59-2
• 化学式: C₃₀H₅₀O₄
• 分子量: 474.725
• InChiKey: KRJMKBZTGNVUGG-WQVBPNTCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.28
• 重原子数：
  34.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (2aR,2a1R,3R,12aS,13aS,13bS,16R,17aS,19R,19aR,19bS)-16,19-dimethoxy-2a1,3,13b-trimethyl-2,2a,2a1,3,4,5,6,8,11,12a,13,13a,13b,14,15,16,17,17a,18,19,19a,19b-docosahydro-1H-naphtho[2',1':4,5]indeno[7,1-gh][1,6]dioxacyclotridecine 在 palladium on activated charcoal 、 氢气 、 sodium carbonate 作用下， 以 乙酸乙酯 为溶剂， 以88%的产率得到(2aR,2a1R,3R,12aS,13aS,13bS,16R,17aS,19R,19aR,19bS)-16,19-dimethoxy-2a1,3,13b-trimethyltetracosahydro-1H-naphtho[2',1':4,5]indeno[7,1-gh][1,6]dioxacyclotridecine
  参考文献：
  名称：

  Ring-closing metathesis towards functionalised pentacyclic steroids

  摘要：

  A new synthetic pathway towards pentacyclic steroids was described via a ring-closing metathesis reaction as the key step. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.02.005
• 作为产物：
  描述：

  (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-hydroxypentan-2-yl)-3,7-dimethoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-12-ol 在 Grubbs catalyst first generation 作用下， 以 二氯甲烷 为溶剂， 反应 36.0h， 生成 (2aR,2a1R,3R,12aS,13aS,13bS,16R,17aS,19R,19aR,19bS)-16,19-dimethoxy-2a1,3,13b-trimethyl-2,2a,2a1,3,4,5,6,8,11,12a,13,13a,13b,14,15,16,17,17a,18,19,19a,19b-docosahydro-1H-naphtho[2',1':4,5]indeno[7,1-gh][1,6]dioxacyclotridecine
  参考文献：
  名称：

  Ring-closing metathesis towards functionalised pentacyclic steroids

  摘要：

  A new synthetic pathway towards pentacyclic steroids was described via a ring-closing metathesis reaction as the key step. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.02.005