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Digitoxin

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CAT	APS71636
CAS	71-63-6
Structure
MDL Number	MFCD00003686
Synonyms	Digitoxin, Digicor, Glucodigin, Digisidin, Purodigin, NSC 7529, Digilong, Myodigin, Crystodigin, 3β-[(O-2,6-dideoxy-β-d-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-d-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-d-ribo-hexopyranosyl)oxy]-14-hydroxy-5β,14β-card-20(22)-enolide, Digitoxoside (7CI), Purpurid, Crystalline digitalin, Unidigin, Coramedan, Cardidigin, Carditoxin, (3β,5β)-3-[(O-2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide, Cardigin, Digitaline Nativelle, Digimerck, Lanatoxin, Tradigal, Digipural, Digitophyllin, Digimed, Card-20(22)-enolide, 3-[(O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3β,5β)-, Ditaven, Digitoxin (8CI), Cristapurat, Digitrin, Digitoxigenin tridigitoxoside
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
Molecular Weight	764.94
Molecular Formula	C41H64O13
EC Number	200-760-5
Canonical SMILES	C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C
InChI	InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChI Key	WDJUZGPOPHTGOT-XUDUSOBPSA-N
REAXYS Number	76678

Description	≥92% (HPLC), powder
Solubility	chloroform: soluble
Accurate Mass	764.4347
Assay	≥92% (HPLC)
Form	powder
Format	Neat
MP	240 °C (dec.) (lit.)
Size	250MG, 500MG, 1G, 5G, 10G

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