Compound: metildigoxin
SMILES: O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC)[C@H](C8)O)C)[C@H](C7)O)C)[C@H](C6)O)C)CC5)CC4)C)C[C@H]3O)CC2)C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Synonyms: metildigoxin, Methyldigoxin, 30685-43-9, Metildigoxina, Metildigoxine, Metildigoxinum, Digoxin, 4'''-O-methyl-, Methyldigoxin, beta, DTXSID0023294, I7GG1YUC5V, DTXCID003294, 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-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, metildigossina, 3-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-((2R,4S,5S,6R)-4-hydroxy-5-((2S,4S,5S,6R)-4-hydroxy-5-((2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-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, RefChem:818763, 4'''-BETA-METHYLDIGOXIN, C01AA08, 250-292-0, MEDIGOXIN, Lanitop, Lanirapid, beta-Methyldigoxin, 4'''-O-Methyldigoxin, b-Methyl Digoxin, .beta.-methyldigoxin, 4'''-.beta.-methyldigoxin, Metildigoxin (INN), METILDIGOXIN [INN], Betamethyl digoxin, 4'''-Methyldigoxin, Medigossina, Medigoxina, beta-Metildigoxina, Card-20(22)-enolide, 3-[(O-2,6-dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3beta,5beta,12beta)-, Medigossina [DCIT], Medigoxina [Spanish], UNII-I7GG1YUC5V, Metildigoxine [INN-French], Metildigoxinum [INN-Latin], beta-Metildigoxina [Spanish], Metildigoxina [INN-Spanish], Metildigoxin [INN:BAN:JAN], ?-Methyldigoxin, ?-Methyl Digoxin, Medigoxin (BAN), NCGC00168746-01, EINECS 250-292-0, beta -Methyl Digoxin, BRN 1339127, METILDIGOXIN [JAN], SCHEMBL43349, METILDIGOXIN [MART.], METILDIGOXIN [WHO-DD], CHEMBL1697843, CHEBI:135885, .BETA.-METHYLDIGOXIN [MI], Tox21_112625, AKOS030242278, DB13401, FM09709, CAS-30685-43-9, NS00084128, D09847, Q550017, (3beta,5beta,12beta)-3-{[2,6-dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, 3beta-{[2,6-Dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide, CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-4-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12,14-DIHYDROXY-, (3.BETA.,5.BETA.,12.BETA.)-, Card-20(22)-enolide, 3-((O-2,6-dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3-beta,5-beta,12-beta)-
Theoretical properties:
molecular_formula: C42H66O14
molecular_weight: 795.0 g/mol
exact_mass: 794.44525677 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 8
heavy_atom_count: 56
topological_polar_surface_area: 192 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metildigoxin is a cardenolide glycoside.
chembl: METILDIGOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metildigoxin (INN, or medigoxin BAN, or methyldigoxin) is a cardiac glycoside, a type of drug that can be used in the treatment of congestive heart failure and cardiac arrhythmia (irregular heartbeat). The substance is closely related to digoxin; it differs from the latter only by an O-methyl group on the terminal monosaccharide.