O-Isopropylidenedigitoxin

3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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: Digitoxin acetonide|O-Isopropylidene digitoxin|O-Isopropylidenedigitoxin|Mono-O-isopropylidene digitoxin|5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-3,4-O-isopropylidene-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-|Card-20(22)-enolide, 3-((O-2,6-dideoxy-3,4-O-(1-methylethylidene)-beta-d-ribo-hexopyranoxyl-(1.4)-O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-|3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-{[2,6-Dideoxy-3,4-O-(1-methylethylidene)hexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide|Card-20(22)-enolide, 3-[[O-2,6-dideoxy-3,4-O-(1-methylethylidene)-beta-d-ribo-hexopyranoxyl-(14)-O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-d-ribo-hexopyranosyl]oxy]-14-hydroxy-, (3beta,5beta)-

Molecular Formula	C44H68O13
Molecular Weight	804.466 g/mol
LogP	3.8
Topological Polar Surface Area	161.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	13
Rotatable Bonds	7
Exact Mass	804.466
Monoisotopic Mass	804.466
Heavy Atoms	57
Complexity	1540.0

Chemical Identifiers

CAS Number	7685-48-5
SMILES	CC1C2C(CC(O1)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7C6CCC8(C7(CCC8C9=CC(=O)OC9)O)C)C)C)C)OC(O2)(C)C
InChIKey	KFAYAZVXZCHDLA-UHFFFAOYSA-N