nicandrenone-2 | 53512-56-4

• 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: nicandrenone-2
• 英文别名: Nic-2；Nicandrenon-1；NIC-2 nicandrenone analogue；(1S,2S,4S,5R,10R,11S,14S,15R,18S)-5,15-dihydroxy-15-[(1R)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
• CAS: 53512-56-4
• 化学式: C₂₈H₄₀O₇
• 分子量: 488.621
• InChiKey: GWWNCLHJCFNTJA-KXKUAPKTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  35
• 可旋转键数：
  2
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  nicandrenone-2 在 jones reagent 作用下， 生成 nicandrenone-2 lactone
  参考文献：
  名称：

  13C NMR spectroscopy of the withanolides and other highly oxygenated C28 steroids

  摘要：

  AbstractThe 13C NMR spectra of 29 highly oxygenated C, steroids with the withanolide skeleton, 24 of which are naturally occurring substances or acetates thereof, were recorded and the carbon signals fully assigned. The shifts of the heavily functionalized A/B ring system can serve as a ‘fingerprint’ for the different substitution patterns. A study of the effects of hydroxyl substitution in the ring D/side chain part of the molecules leads to conformational information, including preferred rotamers around the 17—20 and 20—22 bonds. Systems with both 17α‐ and 17β‐oriented side chains are thus analysed.

  DOI：

  10.1002/mrc.1270160107