Vernadigin

(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,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

Also Known As: Vernadigin|Strophadogenin 3-O-beta-D-diginoside|Vernadigin (Strophadogenin-D-Diginose)|J2.767.275B|(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,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|(1R,2S,3aS,3bR,5aS,7S,9aS,9bS,11aR)-2,3a,5a-trihydroxy-7-{[(2R,4R,5S,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|(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,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|3beta-[(2,6-Dideoxy-3-O-methyl-beta-D-lyxo-hexopyranosyl)oxy]-5,14,16beta-trihydroxy-19-oxo-5beta-card-20(22)-enolide|3beta-[(3-O-Methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl)oxy]-5,14beta,16beta-trihydroxy-19-oxo-5beta-carda-20(22)-enolide

Molecular Formula	C30H44O10
Molecular Weight	564.29346 g/mol
LogP	-0.1
Topological Polar Surface Area	152.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	10
Rotatable Bonds	5
Exact Mass	564.29346
Monoisotopic Mass	564.29346
Heavy Atoms	40
Complexity	1060.0

Chemical Identifiers

CAS Number	30285-47-3
SMILES	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O
InChIKey	NAQIOLFTZRJOKV-OBDZMSMTSA-N