methyl 3-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]propanoate | 163631-57-0

• 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: methyl 3-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]propanoate
• CAS: 163631-57-0
• 化学式: C₄₅H₇₁NO₁₄
• 分子量: 850.057
• InChiKey: ZCNCBAFJCAYWDF-FPOBPQEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  60
• 可旋转键数：
  11
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  192
• 氢给体数：
  4
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  methyl 3-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]propanoate 在 phosphate buffer 作用下， 以 乙腈 为溶剂， 反应 144.0h， 以77%的产率得到3-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]propanoic acid
  参考文献：
  名称：

  Unexpectedly Facile Hydrolysis of Digoxin Esters. The Importance of Appropriate Controls in Lipase-Mediated Hydrolysis

  摘要：

  DOI：

  10.1021/jo00116a053
• 作为产物：
  描述：

  3-氨基丙酸甲酯盐酸盐 、 洋地黄毒苷双氧苷1-（1-甲基-2-氧乙氧基）-3-氧丙基）醚 在 sodium cyanoborohydride 作用下， 以 甲醇 为溶剂， 反应 12.0h， 以66%的产率得到methyl 3-[(2R,7S)-7-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]propanoate
  参考文献：
  名称：

  Unexpectedly Facile Hydrolysis of Digoxin Esters. The Importance of Appropriate Controls in Lipase-Mediated Hydrolysis

  摘要：

  DOI：

  10.1021/jo00116a053