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Substance Name: Gitoxin, diacetate
RN: 52182-02-2
InChIKey: URYSTPLWHOXHPZ-HSFSOFARSA-N

Molecular Formula

  • C45-H68-O16

Molecular Weight

  • 865.016
 
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Names and Synonyms

Synonyms

  • Diacetylgitoxin
  • EINECS 257-712-1

Systematic Names

  • Card-20(22)-enolide, 16-(acetyloxy)-3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, monoacetate, (3beta,5beta,16beta)-
  • Gitoxin, diacetate

Registry Numbers

CAS Registry Number

  • 52182-02-2

System Generated Number

  • 0052182022

Structure Descriptors

InChI

1S/C45H68O16/c1-21-40(51)31(48)16-36(54-21)60-33-18-38(56-23(3)42(33)61-37-17-32(49)41(22(2)55-37)58-25(5)47)59-28-10-12-43(6)27(15-28)8-9-30-29(43)11-13-44(7)39(26-14-35(50)53-20-26)34(57-24(4)46)19-45(30,44)52/h14,21-23,27-34,36-42,48-49,51-52H,8-13,15-20H2,1-7H3/t21-,22-,23-,27-,28+,29+,30-,31+,32+,33+,34+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45?/m1/s1

InChIKey

URYSTPLWHOXHPZ-HSFSOFARSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 1200ug/kg (1.2mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.