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Substance Name: Digitoxin, 16-formate
RN: 73987-01-6
InChIKey: IMIMKPWRAQJJNB-KCTVDHCLSA-N

Molecular Weight

  • 808.9526
 
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Names and Synonyms

Synonym

  • 16-Formyldigitalinum verum

Systematic Name

  • Digitoxin, 16-formate

Registry Numbers

CAS Registry Number

  • 73987-01-6

System Generated Number

  • 0073987016

Structure Descriptors

InChI

1S/C42H64O15/c1-20-37(47)28(44)14-33(52-20)56-30-16-35(54-22(3)39(30)57-34-15-29(45)38(48)21(2)53-34)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(46)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-45,47-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31?,33-,34-,35-,36+,37-,38-,39-,40+,41-,42?/m1/s1

InChIKey

IMIMKPWRAQJJNB-KCTVDHCLSA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(CC([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 192ug/kg (0.192mg/kg)   Journal of Medicinal and Pharmaceutical Chemistry. Vol. 5, Pg. 988, 1962.