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Substance Name: Digoxin, diacetate
RN: 31668-45-8
InChIKey: MGZLUNICOCHCEI-MLKQVVFXSA-N

Molecular Formula

  • C45-H68-O16

Molecular Weight

  • 865.016
 
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Names and Synonyms

Synonyms

  • Diacetyldigoxin
  • Diacetyldigoxin [German]

Systematic Name

  • Digoxin, diacetate

Registry Numbers

CAS Registry Number

  • 31668-45-8

System Generated Number

  • 0031668458

Structure Descriptors

InChI

1S/C45H68O16/c1-21-40(51)33(57-24(4)46)18-38(54-21)61-42-23(3)56-39(19-34(42)58-25(5)47)60-41-22(2)55-37(17-32(41)48)59-28-10-12-43(6)27(15-28)8-9-30-31(43)16-35(49)44(7)29(11-13-45(30,44)52)26-14-36(50)53-20-26/h14,21-23,27-35,37-42,48-49,51-52H,8-13,15-20H2,1-7H3/t21-,22-,23-,27-,28+,29-,30-,31+,32+,33+,34+,35-,37+,38+,39+,40-,41?,42-,43+,44+,45+/m1/s1

InChIKey

MGZLUNICOCHCEI-MLKQVVFXSA-N

Smiles

O(C(C)=O)[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](C1)OC(C)=O)C)O[C@@H]1[C@H](O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2([C@H]3C[C@@H](O)[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@H]2C1)O)C1=CC(OC1)=O)C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 4500ug/kg (4.5mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 481, 1965.
guinea pig LDLo intraduodenal 12070ug/kg (12.07mg/kg)   Iugoslavica Physiologica et Pharmacologica Acta. Vol. 6, Pg. 67, 1970.
guinea pig LDLo intravenous 3100ug/kg (3.1mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 481, 1965.