狭叶毛地黄苷
Diginatin · CAS 52589-12-5
- 中文名
- 狭叶毛地黄苷
- 中文别名
- 暂无
- 英文名
- Diginatin
- CAS
- 52589-12-5
- CID
- 441855
- IUPAC 名称
- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,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-12,14,16-trihydroxy-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
- 狭叶毛地黄苷
- 中文别名
- 暂无
- 英文名
- Diginatin
- CAS
- 52589-12-5
- CID
- 441855
- IUPAC 名称
- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,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-12,14,16-trihydroxy-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
- C41H64O15
- 分子量
- 796.9 g/mol
- 精确质量
- 796.42452133 Da
- 单同位素质量
- 796.42452133 Da
- XLogP
- 0.3
- 极性表面积
- 223 Ų
- 氢键供体
- 7
- 氢键受体
- 15
- 可旋转键
- 7
- 重原子数
- 56
- 净电荷
- 0
- 结构复杂度
- 1480
结构标识
- InChIKey
- AASCKLXRKILUGL-KDVLELMDSA-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(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
- InChI
- InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1