Molecule ID: 10794798

IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-2H-furan-5-one

Description: The molecule is a cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. It derives from a digitoxigenin.

SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 0.5