地高辛
Digoxin · CAS 20830-75-5
- 中文名
- 地高辛
- 中文别名
- 暂无
- 英文名
- Digoxin
- CAS
- 20830-75-5
- CID
- 2724385
- IUPAC 名称
- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
名称与编号
- 中文名
- 地高辛
- 中文别名
- 暂无
- 英文名
- Digoxin
- CAS
- 20830-75-5
- CID
- 2724385
- IUPAC 名称
- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
分子属性
- 分子式
- C41H64O14
- 分子量
- 780.9 g/mol
- 精确质量
- 780.42960671 Da
- 单同位素质量
- 780.42960671 Da
- XLogP
- 1.3
- 极性表面积
- 203 Ų
- 氢键供体
- 6
- 氢键受体
- 14
- 可旋转键
- 7
- 重原子数
- 55
- 净电荷
- 0
- 结构复杂度
- 1450
结构标识
- InChIKey
- LTMHDMANZUZIPE-PUGKRICDSA-N
- SMILES
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
- InChI
- InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1