DIGITONIN(11024-24-1) IR2
Product NameDIGITONIN
CAS11024-24-1
Molecular FormulaC56H92O29
Molecular Weight1229.31
InChIInChI=1/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/s3
InChIKey UVYVLBIGDKGWPX-ZOABGVJCNA-N
Smiles[C@]12(C)CC[C@]3([H])[C@@]4(C)C[C@H]([C@H](O[C@H]5[C@H](O)[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@H]7[C@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O)[C@H]6O)CO)CO)[C@@H](CO)O5)O)C[C@]4([H])CC[C@@]3([H])[C@]1([H])[C@H](O)[C@]1([H])O[C@@]3(OC[C@H](C)CC3)[C@@H](C)[C@]21[H])O |&1:0,4,6,9,10,12,13,15,16,18,20,21,23,25,28,30,32,34,36,38,39,41,43,44,46,47,49,54,60,66,70,72,74,76,79,82,86,88,r|
