DIGITALIN

Molecular Formula: C36H56O14


InChI: InChI=1/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30-,31-,32?,33?,34+,35-,36+/m1/s1

InChIKey: InChIKey=CKNOLMVLQUPVMU-KYBBJLNZBK
SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O

Names:
    DIGITALIN
    4-[(3S,5R,8R,9S,10S,13R,14S,16S,17S)-14,16-dihydroxy-3-[(3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
    8001-36-3

Registries:
    PubChem CID 24663
    PubChem ID 167201