Compound: CYMARIN
SMILES: O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@]5(C=O)[C@@](O)(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](C6)OC)C)CC5)CC4)CC3)CC2)C
InChIKey: XQCGNURMLWFQJR-ZNDDOCHDSA-N
Synonyms: CYMARIN, Cymarine, 508-77-0, K-Strophanthin-alpha, UK3LS8435E, DTXSID20871714, NSC-7522, Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-, Tsimarin, Zimarin, h Strophanthin, h-Strophanthin, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, k Strophanthin alpha, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde, RefChem:130106, DTXCID601478288, 208-087-9, Stropheantin K, Alvonal MR, Strofantidina cimaroside, Strophanthidin-D-cymarosid, UNII-UK3LS8435E, Cymarin (VAN), Strofantidina cimaroside [Italian], WV 90043a, NSC 7522, Strophanthidin-D-cymarosid [German], EINECS 208-087-9, BRN 0101370, CHEBI:4037, MEGxp0_001730, CHEMBL1075788, 5-18-05-00129 (Beilstein Handbook Reference), MFCD00003669, k-Strophanthin-.alpha., 5-beta-Card-20(22)-enolide, 3-beta-(beta-D-cymarosyloxy)-5,14-dihydroxy-19-oxo-, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, AC1L9BRZ, XQCGNURMLWFQJR-ZNDDOCHDSA-N, CYMARIN [MI], CYMARIN [MART.], CYMARIN [WHO-DD], SCHEMBL641739, orb1984209, orb3139747, Cymarin, >=96% (HPLC), STOCK1N-53317, ACon0_000820, ACon1_001275, BDBM50255121, Strophanthidin 3-O-beta-D-cymaroside, AKOS030503859, DB13240, EBC-618351, SMP1_000086, NCGC00169509-01, NCGC00169509-02, (1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-dihydroxy-7-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde, DA-62603, FC156960, HY-111934, CS-0094132, C08859, AO-774/41465371, Q5199357, BRD-K08486545-001-01-8, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-(((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenant, 3.BETA.-((2,6-DIDEOXY-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-5.BETA.,14.BETA.-CARD-20(22)-ENOLIDE, 3beta-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide
Theoretical properties:
molecular_formula: C30H44O9
molecular_weight: 548.7 g/mol
exact_mass: 548.29853298 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 5
heavy_atom_count: 39
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cymarin is a cardenolide glycoside.
chembl: CYMARIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Cymarin (or cymarine) is a cardiac glycoside.  Plants of the genus Apocynum, including Apocynum cannabinum and Apocynum venetum, contain cymarin.  Cymarin is a cardiac glycoside and an anti-arrhythmia and cardiotonic agent.