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Substance Name: Gitoxin, triacetate
RN: 7242-09-3
InChIKey: DYTSMUOKGTYNPB-FAIGCKMNSA-N

Molecular Formula

  • C47-H70-O17

Molecular Weight

  • 907.053
 
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Names and Synonyms

Synonyms

  • Gitoxin, 3''',4''',16-triacetate
  • Triacetylgitoxin

Systematic Name

  • Gitoxin, triacetate

Registry Numbers

CAS Registry Number

  • 7242-09-3

System Generated Number

  • 0007242093

Structure Descriptors

InChI

1S/C47H70O17/c1-22-42(53)33(51)17-38(56-22)63-35-19-39(57-24(3)44(35)64-40-18-34(59-25(4)48)43(23(2)58-40)61-27(6)50)62-30-11-13-45(7)29(16-30)9-10-32-31(45)12-14-46(8)41(28-15-37(52)55-21-28)36(60-26(5)49)20-47(32,46)54/h15,22-24,29-36,38-44,51,53-54H,9-14,16-21H2,1-8H3/t22-,23-,24-,29-,30+,31+,32-,33+,34+,35+,36+,38-,39-,40-,41+,42-,43-,44-,45+,46-,47?/m1/s1

InChIKey

DYTSMUOKGTYNPB-FAIGCKMNSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 1090ug/kg (1.09mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.