Vallaroside

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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

Also Known As: Vallaroside|Neriifolin|Digitoxigenin3-alpha-L-vallaropyranoside|Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-alpha-L-altropyranosyl)oxy)-14-hydroxy-|3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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|3-((3S,5R,8R,9S,10S,13R,14S,17R)-3-((2R,3R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-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|3beta-[(6-Deoxy-3-O-methyl-alpha-L-altropyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide|4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,3R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one|Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl-.alpha.-L-altropyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-

Molecular Formula	C30H46O8
Molecular Weight	534.3193 g/mol
LogP	2.1
Topological Polar Surface Area	115.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	8
Rotatable Bonds	4
Exact Mass	534.3193
Monoisotopic Mass	534.3193
Heavy Atoms	38
Complexity	968.0

Chemical Identifiers

CAS Number	4477-75-2
SMILES	C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O
InChIKey	VPUNMTHWNSJUOG-LMYROWQCSA-N