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Substance Name: Digitoxin, triacetate
RN: 28986-03-0
InChIKey: PAJDWUGCMRSBAJ-FCHPYURESA-N

Molecular Formula

  • C47-H70-O16

Molecular Weight

  • 891.054
 
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Names and Synonyms

Synonym

  • Triacetyldigitoxin

Systematic Name

  • Digitoxin, triacetate

Registry Numbers

CAS Registry Number

  • 28986-03-0

System Generated Number

  • 0028986030

Structure Descriptors

InChI

1S/C47H70O16/c1-23-42(59-27(5)49)35(51)19-39(55-23)63-44-25(3)56-40(21-37(44)62-41-20-36(58-26(4)48)43(24(2)57-41)60-28(6)50)61-31-11-14-45(7)30(18-31)9-10-34-33(45)12-15-46(8)32(13-16-47(34,46)53)29-17-38(52)54-22-29/h17,23-25,30-37,39-44,51,53H,9-16,18-22H2,1-8H3/t23-,24-,25-,30-,31+,32-,33+,34-,35+,36+,37+,39-,40-,41-,42-,43-,44-,45+,46-,47?/m1/s1

InChIKey

PAJDWUGCMRSBAJ-FCHPYURESA-N

Smiles

C(C)(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O[C@@H](C1)O[C@@H]1[C@H](O[C@@H]2C[C@H](O)[C@H](OC(C)=O)[C@H](O2)C)[C@H](O[C@@H](C1)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@H]2C1)O)C=1COC(=O)C1)C)C)C)C

Toxicity

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