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Substance Name: Digitoxin, tetraacetate
RN: 13238-31-8
InChIKey: XUTZHKBFRMSIQE-REFIZGJZSA-N

Molecular Formula

  • C49-H72-O17

Molecular Weight

  • 933.091
 
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Names and Synonyms

Synonyms

  • 4-18-00-01480 (Beilstein Handbook Reference)
  • BRN 0078324
  • Tetraacetyldigitoxin

Systematic Name

  • Digitoxin, tetraacetate

Registry Numbers

CAS Registry Number

  • 13238-31-8

System Generated Number

  • 0013238318

Structure Descriptors

InChI

1S/C49H72O17/c1-24-44(63-30(7)53)37(60-27(4)50)21-42(58-24)65-46-26(3)59-43(22-39(46)62-29(6)52)66-45-25(2)57-41(20-38(45)61-28(5)51)64-33-12-15-47(8)32(19-33)10-11-36-35(47)13-16-48(9)34(14-17-49(36,48)55)31-18-40(54)56-23-31/h18,24-26,32-39,41-46,55H,10-17,19-23H2,1-9H3/t24-,25-,26-,32-,33+,34-,35+,36-,37+,38+,39+,41-,42-,43-,44-,45-,46-,47+,48-,49?/m1/s1

InChIKey

XUTZHKBFRMSIQE-REFIZGJZSA-N

Smiles

C1[C@@H](C[C@H]2CC[C@H]3[C@@]4(CC[C@@H](C=5COC(=O)C5)[C@@]4(C)CC[C@H]3[C@@]2(C1)C)O)O[C@@H]1C[C@H](OC(=O)C)[C@H](O[C@@H]2C[C@H](OC(=O)C)[C@H](O[C@@H]3C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H](O3)C)[C@H](O2)C)[C@H](O1)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.