Digitoxigenin-3-tosyloxyacetate

[(3S,5S,8R,9S,10S,13R,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] 2-(4-methylphenyl)sulfonyloxyacetate

Also Known As: DTOAT|Digitoxigenin-3-tosyloxyacetate|[(3S,5S,8R,9S,10S,13R,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] 2-(4-methylphenyl)sulfonyloxyacetate|Card-20(22)-enolide, 14-hydroxy-3-(((((4-methylphenyl)sulfonyl)oxy)acetyl)oxy)-, (3beta,5alpha)-|14-Hydroxy-3-({[(4-methylbenzene-1-sulfonyl)oxy]acetyl}oxy)card-20(22)-enolide|(14xi)-14-Hydroxy-3beta-({[(4-methylbenzene-1-sulfonyl)oxy]acetyl}oxy)-5alpha-card-20(22)-enolide

Molecular Formula	C32H42O8S
Molecular Weight	586.26 g/mol
LogP	4.6
Topological Polar Surface Area	125.0 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	8
Rotatable Bonds	7
Exact Mass	586.26
Monoisotopic Mass	586.26
Heavy Atoms	41
Complexity	1180.0

Chemical Identifiers

CAS Number	78730-58-2
SMILES	CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C
InChIKey	CRVMLCAWYRGXHJ-QIROOBSUSA-N