Compound: alpha-Acetyldigoxin
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](O)[C@H](C8)OC(=O)C)C)[C@H](C7)O)C)[C@H](C6)O)C)CC5)CC4)C)C[C@H]3O)CC2)C
InChIKey: HWKJSYYYURVNQU-DXJNJSHLSA-N
Synonyms: alpha-Acetyldigoxin, Acetyldigoxin, 5511-98-8, Lanatilin, Sandolanid, Digoxin, 3'''-acetate, Q28IFH7A50, DTXSID00203630, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate, alpha Acetyldigoxin, ((2R,3R,4S,6S)-6-((2R,3S,4S,6S)-6-((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-4-hydroxy-2-methyloxan-3-yl)oxy-4-hydroxy-2-methyloxan-3-yl)oxy-3-hydroxy-2-methyloxan-4-yl) acetate, RefChem:555359, DTXCID30126121, 226-855-1, a-Acetyl digoxin, Digoxin EP Impurity I, Lanadigin, .alpha.-acetyldigoxin, Desglucolanatoside C, 3'''-Acetyldigoxin, alpha-Acetyl Digoxin, Digorid A, Acetyl-digoxin-alpha, UNII-Q28IFH7A50, Sandolanid;, Lanatilin;, Decardil;, Dioxanin;, -cetyl Digoxin, Digoride B, Cedigossima (TN), EINECS 226-855-1, C43H66O15, |A-ACETYLDIGOXIN, Digoxin, acetate, alpha-, Digoxigenin + zuckerkette wie bie acetyl-digitoxin A, ACETYLDIGOXIN [WHO-DD], SCHEMBL4436090, CHEMBL2074725, NIOSH/OE1750000, Digoxigenin + zuckerkette wie bie acetyl-digitoxin A [German], .ALPHA.-ACETYLDIGOXIN [MI], AKOS015969734, DB13691, OA16441, DIGOXIN IMPURITY I [EP IMPURITY], (2R,3R,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-3-hydroxy-2-methyltetrahydro-2H-pyran-4-yl acetate, CS-0082759, OE17500000, C22189, D07555, H53915, y)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hy, (2R,3R,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)ox, (2R,3R,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hy, (3b,5b,12b)-3-[(O-3-O-Acetyl-2,6-dideoxy-b-D-ribo-hexopyranosyl-(14)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-b-D-ribo-  hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide, 3.BETA.-((3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE, 3beta-{[3-O-Acetyl-2,6-dideoxy-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-3-O-acetyl-2,6-dideoxy-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)-, droxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-3-hydroxy-2-methyltetrahydro-2H-pyran-4-yl acetate
Theoretical properties:
molecular_formula: C43H66O15
molecular_weight: 823.0 g/mol
exact_mass: 822.44017139 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 9
heavy_atom_count: 58
topological_polar_surface_area: 209 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ACETYLDIGOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: A cardenolide is a type of steroid. Many plants contain derivatives, collectively known as cardenolides, including many in the form of cardenolide glycosides (cardenolides that contain structural groups derived from sugars). Cardenolide glycosides are often toxic; specifically, they are heart-arresting. Cardenolides are toxic to animals through inhibition of the enzyme Na+/K+-ATPase, which is responsible for maintaining the sodium and potassium ion gradients across the cell membranes.