5α-pregn-6-ene-3β,17α,20(S)-triol-3-O-β-D-digitalopyranoside | 77369-84-7

• 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: 5α-pregn-6-ene-3β,17α,20(S)-triol-3-O-β-D-digitalopyranoside
• 英文别名: teikagenin-3-O-β-D-digitaloside；(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
• CAS: 77369-84-7
• 化学式: C₂₈H₄₆O₇
• 分子量: 494.669
• InChiKey: VJMOMFNWUSACBE-OFQIAWMUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  109
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5α-pregn-6-ene-3β,17α,20(S)-triol-3-O-β-D-digitalopyranoside 在 硫酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 生成 3-O-甲基-D-岩藻糖
  参考文献：
  名称：

  A new pregnane glycoside and oligosaccharide fromParabarium huaitingii

  摘要：

  Two new compounds, along with two known compounds, were isolated from the barks of Parabarium huaitingii, and their structures were determined as 5 alpha-pregn-6-ene-3 beta,17 alpha,20(S)-triol-20-O-beta-D-digitoxopyranoside (1), cymaropyranurolactone 4-O-beta-D-digitalopyranosyl-(1 -> 4)-O-beta-D-cymaropyranosyl-(1 -> 4)-O-beta-D-oleandropyranosyl-(1 -> 4)-O-beta-D-cymaropyranoside (2), 3 beta,17 alpha,20(S)-trihydroxy-5 alpha-pregn-6-ene (3), and 5 alpha-pregn-6-ene-3 beta,17 alpha,20(S)-triol-3-O-beta-D-digitalopyranoside (4) by spectroscopic methods.

  DOI：

  10.1080/10286020.2011.613827

文献信息

• A new pregnane glycoside and oligosaccharide from<i>Parabarium huaitingii</i>
  作者：Ting Lei、Lei Zhang、Hai-Yan Jiang、Ying Hu、Ai-Hua Hong、Ying-Zhou Cen

  DOI：10.1080/10286020.2011.613827

  日期：2011.10

  Two new compounds, along with two known compounds, were isolated from the barks of Parabarium huaitingii, and their structures were determined as 5 alpha-pregn-6-ene-3 beta,17 alpha,20(S)-triol-20-O-beta-D-digitoxopyranoside (1), cymaropyranurolactone 4-O-beta-D-digitalopyranosyl-(1 -> 4)-O-beta-D-cymaropyranosyl-(1 -> 4)-O-beta-D-oleandropyranosyl-(1 -> 4)-O-beta-D-cymaropyranoside (2), 3 beta,17 alpha,20(S)-trihydroxy-5 alpha-pregn-6-ene (3), and 5 alpha-pregn-6-ene-3 beta,17 alpha,20(S)-triol-3-O-beta-D-digitalopyranoside (4) by spectroscopic methods.