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Substance Name: Digitoxin, acetate, beta-
RN: 1264-51-3
InChIKey: AFTNEYIAJGSGIX-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C43-H66-O14

Molecular Weight

  • 806.98
 
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Names and Synonyms

Synonyms

  • 4-18-00-01479 (Beilstein Handbook Reference)
  • beta-Acetyldigitoxin
  • BRN 0077281
  • Digitoxigenin + 2-digitoxose + 1-acetyl-(4)-digitose
  • Digitoxigenin + 2-digitoxose + 1-acetyl-(4)-digitose [German]
  • Digitoxigenin + 2-digitoxose + acetyl-(3)-digitoxose
  • Digitoxigenin + 2-digitoxose + acetyl-(3)-digitoxose [German]

Systematic Name

  • Digitoxin, acetate, beta-

Registry Numbers

CAS Registry Number

  • 1264-51-3

System Generated Number

  • 0001264513

Structure Descriptors

InChI

1S/C43H66O14/c1-21-38(54-24(4)44)31(45)18-36(52-21)56-40-23(3)53-37(19-33(40)47)57-39-22(2)51-35(17-32(39)46)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(48)50-20-25/h15,21-23,26-33,35-40,45-47,49H,7-14,16-20H2,1-6H3

InChIKey

AFTNEYIAJGSGIX-UHFFFAOYSA-N

Smiles

O1[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H]1O[C@@H]1[C@@H](O[C@@H](O[C@@H]2[C@@H](O[C@@H](C[C@@H]2O)O[C@@H]2CC[C@@]3([C@@H]4CC[C@@]5([C@@]([C@@H]4CC[C@@H]3C2)(O)CC[C@@H]5C2=CC(=O)OC2)C)C)C)C[C@@H]1O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 476ug/kg (0.476mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 111, Pg. 365, 1954.
cat LD50 oral > 10mg/kg (10mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
cat LDLo unreported 447ug/kg (0.447mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 52, 1963.
guinea pig LD50 oral 20mg/kg (20mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 481, 1965.
guinea pig LDLo intravenous 1750ug/kg (1.75mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 481, 1965.