Compound: acetyldigitoxin
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)CC3)CC2)C
InChIKey: HPMZBILYSWLILX-UMDUKNJSSA-N
Synonyms: acetyldigitoxin, 1111-39-3, alpha-Acetyldigitoxin, Desglucolanatoside A, Acylanid, Acetildigitoxina, Acetyldiginatin, alpha-Monoacetyldigitoxin, Acetyldigitoxinum, Acetyl-digitoxin-alpha, Digitoxin 3'''-acetate, acetyldigitoxine, 0ZV4Q4L2FU, [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate, CHEBI:53773, DTXSID6022551, acetildigitossina, ((2R,3R,4S,6S)-3-hydroxy-6-((2R,3S,4S,6S)-4-hydroxy-6-((2R,3S,4S,6R)-4-hydroxy-6-(((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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)-2-methyloxan-3-yl)oxy-2-methyloxan-3-yl)oxy-2-methyloxan-4-yl) acetate, (2R,3R,4S,6S)-3-hydroxy-6-(((2R,3S,4S,6S)-4-hydroxy-6-(((2R,3S,4S,6R)-4-hydroxy-6-(((1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-5-yl)oxy)-2-methyloxan-3-yl)oxy)-2-methyloxan-3-yl)oxy)-2-methyloxan-4-yl acetate, (2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate, alpha Acetyldigitoxin, Acetyldigitoxins alpha-, RefChem:57137, C01AA01, C01AA02, DTXCID001473935, (3beta,5beta)-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)-14-hydroxycard-20(22)-enolide, 214-178-4, Acylanide, Acetyldigitoxin [INN], 3'''-O-acetyldigitoxin, alpha-Acetylgitaloxin, Acetyldigitoxin (INN), Acetyldigitoxins .alpha.-form, 25395-32-8, (3beta,5beta)-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)-14-hydroxycard-20(22)-enolide, Acedigal, Adicin, Digitoxin, 3'''-acetate, Acylanid (TN), Acetyldigitoxinum [INN-Latin], alpha-Acetyldigitoxins, Acetildigitoxina [INN-Spanish], Digitoxin, alpha-acetyl-, Acetyldigitoxin [INN:NF], UNII-0ZV4Q4L2FU, Acetyldigitoxins, EINECS 214-178-4, BRN 0077291, alpha/beta-acetyldigitoxin, Digitoxin, acetate, alpha-, SCHEMBL309649, GTPL6794, orb1698769, ACETYLDIGITOXIN [MART.], ACETYLDIGITOXIN [WHO-DD], CHEMBL3545057, HPMZBILYSWLILX-UMDUKNJSSA-N, GLXC-23122, (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3, ACETYLDIGITOXIN [ORANGE BOOK], EBC-27476, MFCD00151402, AKOS040750096, DB00511, (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate, (3beta,5beta)-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)-14-hydroxycard-20(22)-enolide, (3beta,5beta)-3-{[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}-14-hydroxycard-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-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide, DA-60729, HY-16022, ACETYLDIGITOXINS .ALPHA.-FORM [MI], CS-0006116, NS00023555, C22191, D06881, EN300-24432971, (3.BETA.,5.BETA.)-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)-14-HYDROXYCARD-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)-14-hydroxy-, (3beta,5beta)-
Theoretical properties:
molecular_formula: C43H66O14
molecular_weight: 807.0 g/mol
exact_mass: 806.44525677 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 9
heavy_atom_count: 57
topological_polar_surface_area: 189 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3'''-O-acetyldigitoxin is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an enzyme inhibitor, an anti-arrhythmia drug and a cardiotonic drug. It is functionally related to a digitoxin.
chebi: A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the <small>D</small>-<i>ribo</i>-hexopyranosyl residue at the non-reducing end.
chembl: ACETYLDIGITOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Acetyldigitoxin is a cardiac glycoside. It is an acetyl derivative of digitoxin, found in the leaves of Digitalis species. It is used to treat cardiac failure, particularly that associated with tachycardia.