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Substance Name: 16-Acetylgitoxin
RN: 7242-07-1
InChIKey: NEBPBFLVSYFRQE-UHFFFAOYSA-N

Note

  • Main cardioactive metabolite of penta-acetylgitoxin.

Classification Code

  • Natural Product

Molecular Formula

  • C43-H66-O15

Molecular Weight

  • 822.979
 
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Names and Synonyms

Name of Substance

  • 16-Acetylgitoxin

Synonyms

  • 16-Acetylgitoxin
  • 29 NA 4
  • 336 N
  • A 114-1
  • Acetyl-16-gitoxine
  • Acetylgitoxin-beta
  • Acetylgitoxin-beta [German]
  • EINECS 230-646-0
  • Gitoxin 16-beta-acetate

Systematic Names

  • 16-O-Acetylgitoxin
  • Gitoxin, 16-acetate

Registry Numbers

CAS Registry Number

  • 7242-07-1

System Generated Number

  • 0007242071

Structure Descriptors

InChI

1S/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3

InChIKey

NEBPBFLVSYFRQE-UHFFFAOYSA-N

Smiles

C1([C@@H]2[C@@]3([C@@]([C@@H]4[C@@H]([C@@]5(CC[C@@H](O[C@@H]6O[C@@H](C)[C@@H]([C@@H](C6)O)O[C@@H]6O[C@@H](C)[C@@H]([C@@H](C6)O)O[C@@H]6O[C@@H](C)[C@@H]([C@@H](C6)O)O)C[C@@H]5CC4)C)CC3)(C[C@@H]2OC(=O)C)O)C)=CC(=O)OC1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intraperitoneal 148ug/kg (0.148mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
cat LD50 intravenous 610ug/kg (0.61mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 187, 1963.
cat LD50 oral 120ug/kg (0.12mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
guinea pig LD50 oral 2500ug/kg (2.5mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
mouse LD50 intraperitoneal 6800ug/kg (6.8mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
rat LD50 intravenous 16500ug/kg (16.5mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.16 (none)   EXP
Atmospheric OH Rate Constant 2.38E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.