DIGOXIN(20830-75-5) IR2
Product NameDIGOXIN
CAS20830-75-5
Molecular FormulaC41H64O14
Molecular Weight780.95
InChIInChI=1/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+/s3
InChIKey LTMHDMANZUZIPE-VXCCYQQMNA-N
SmilesO[C@]12CC[C@H](C3COC(=O)C=3)[C@]1([C@@H](C[C@]1([H])[C@]3(CC[C@H](O[C@]4([H])O[C@H](C)[C@@H](O[C@]5([H])O[C@H](C)[C@@H](O[C@]6([H])O[C@H](C)[C@@H](O)[C@@H](O)C6)[C@@H](O)C5)[C@@H](O)C4)C[C@@]3([H])CC[C@@]21[H])C)O)C |&1:1,4,11,12,14,16,19,21,24,26,28,31,33,35,38,40,42,45,48,52,56,r|
