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Substance Name: Digitoxin, monoacetate
RN: 25395-32-8
InChIKey: YTOYNGLDTBVTJA-MLRICCPWSA-N

Molecular Formula

  • C43-H66-O14

Molecular Weight

  • 806.9804
 
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Names and Synonyms

Synonyms

  • 3-((O-2,6-Dideoxy-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-hydroxycard-20(22)-enolide monoacetate, (3beta,5beta)-
  • Acetyldigitoxin
  • Acigoxin
  • Digitalinum verum monoacetate
  • EINECS 246-942-8

Systematic Names

  • Card-20(22)-enolide, 3-((O-2,6-dideoxy-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-, monoacetate, (3beta,5beta)-
  • Digitoxin, monoacetate

Registry Numbers

CAS Registry Number

  • 25395-32-8

System Generated Number

  • 0025395328

Structure Descriptors

InChI

1S/C43H66O14/c1-21-38(48)31(45)17-35(51-21)56-33-19-37(53-23(3)40(33)57-36-18-32(46)39(22(2)52-36)54-24(4)44)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-,38-,39-,40-,41+,42-,43?/m1/s1

InChIKey

YTOYNGLDTBVTJA-MLRICCPWSA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)OC(=O)C)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 3330ug/kg (3.33mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 103, Pg. 420, 1951.