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Substance Name: Digitalin
RN: 752-61-4
UNII: Q15ECE254B
InChIKey: CKNOLMVLQUPVMU-YMMLYESFSA-N

Molecular Formula

  • C36-H56-O14

Molecular Weight

  • 712.8244
 
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Names and Synonyms

Name of Substance

  • Digitalin
  • Digitalis

Synonyms

  • Diginorgin
  • Digitalin
  • Digitalin (glycoside)
  • Digitalinum true
  • Digitalinum verum
  • EINECS 212-036-6
  • Gitoxigenin-glucodigitalosid
  • Glucostrospeside
  • Schmiedebergs digitalin
  • UNII-Q15ECE254B

Systematic Names

  • Digitalin
  • Digitalum verum

Registry Numbers

CAS Registry Number

  • 752-61-4

FDA UNII

  • Q15ECE254B

System Generated Number

  • 0000752614

Structure Descriptors

InChI

1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1

InChIKey

CKNOLMVLQUPVMU-YMMLYESFSA-N

Smiles

CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@@H](O)C[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 1332ug/kg (1.332mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 111, Pg. 365, 1954.
pigeon LDLo unreported 460ug/kg (0.46mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 44, 1963.