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Substance Name: Digitoxin, diacetate
RN: 1289-56-1
InChIKey: BPIANJVPDGVPEM-AFDJNSRISA-N

Molecular Formula

  • C45-H68-O15

Molecular Weight

  • 849.017
 
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Names and Synonyms

Synonym

  • Diacetyldigitoxin

Systematic Name

  • Digitoxin, diacetate

Registry Numbers

CAS Registry Number

  • 1289-56-1

System Generated Number

  • 0001289561

Structure Descriptors

InChI

1S/C45H68O15/c1-21(46)29-19-45(52)31-9-8-27-15-28(10-12-43(27,6)30(31)11-13-44(45,7)39(29)26-14-35(50)53-20-26)58-36-16-32(48)41(23(3)55-36)59-37-17-33(49)42(24(4)56-37)60-38-18-34(57-25(5)47)40(51)22(2)54-38/h14,22-24,27-34,36-42,48-49,51-52H,8-13,15-20H2,1-7H3/t22-,23-,24-,27-,28+,29?,30+,31-,32+,33+,34+,36+,37+,38+,39+,40-,41?,42-,43+,44-,45+/m1/s1

InChIKey

BPIANJVPDGVPEM-AFDJNSRISA-N

Smiles

O(C(C)=O)[C@@H]1[C@@H]([C@@H](C)O[C@H](C1)O[C@H]1[C@H](C[C@@H](O[C@@H]1C)O[C@@H]1[C@H](O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@@H](C5=CC(OC5)=O)[C@@H](C(C)=O)C[C@@]4([C@@H]3CC[C@H]2C1)O)C)C)C)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 250ug/kg (0.25mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.