ديجيتوكسين

Chemical data

Formula

C41H64O13

Molecular weight

764.9 g/mol

IUPAC name

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

SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O

InChIKey

WDJUZGPOPHTGOT-XUDUSOBPSA-N

XLogP

2.3

Polar surface area

183 Ų

H-bond donors

5

H-bond acceptors

13

Formal charge

0

via PubChem

Drug data · ChEMBL

Max clinical phase

Approved

Molecule type

Small molecule

First approval

1982

Admin. routes

parenteral

Indications

cardiovascular disease, cystic fibrosis

via ChEMBL · EBI

• Digitoxin accumulation.British journal of clinical pharmacology · 1982
• [Digitoxin].Nihon rinsho. Japanese journal of clinical medicine · 1995
• Digitoxin.Journal of the American Pharmaceutical Association · 1976
• [Digitoxin--rediscovered].Medizinische Klinik · 1980
• Digitoxin as an anticancer agent with selectivity for cancer cells: possible mechanisms involved.Expert opinion on therapeutic targets · 2007

via PubMed

Wikidata facts

Mass

764.434692

Has use

medication

via Wikidata · CC0