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Substance Name: Ouabagenin
RN: 508-52-1
UNII: R2692W2T67
InChIKey: BXSABLKMKAINIU-QOHCMMFCSA-N

Note

  • Inhibitor of ATPASE.

Molecular Formula

  • C23-H34-O8

Molecular Weight

  • 438.5136
 
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Names and Synonyms

Name of Substance

  • Ouabagenin

Synonyms

  • 1-beta,3-beta,5,11-alpha,14,19-Hexahydroxy-5-beta-card-20(22)-enolide
  • 4-18-00-03554 (Beilstein Handbook Reference)
  • BRN 0060306
  • g-Strophanthidin
  • NSC 97088
  • Ouabagenin
  • Ouabain genin
  • UNII-R2692W2T67

Systematic Names

  • 5-beta-Card-20(22)-enolide, 1-beta,3-beta,5,11-alpha,14,19-hexahydroxy-
  • 5beta-Card-20(22)-enolide, 1beta,3beta,5,11alpha,14,19-hexahydroxy- (8CI)
  • Card-20(22)-enolide, 1,3,5,11,14,19-hexahydroxy-, (1-beta,3-beta,5-beta,11-alpha)- (9CI)

Registry Numbers

CAS Registry Number

  • 508-52-1

FDA UNII

  • R2692W2T67

System Generated Number

  • 0000508521

Structure Descriptors

InChI

1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1

InChIKey

BXSABLKMKAINIU-QOHCMMFCSA-N

Smiles

C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 239mg/kg (239mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 156, 1948.
cat LDLo unreported 230ug/kg (0.23mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 148, Pg. 471, 1964.
mouse LD50 intravenous 32mg/kg (32mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03216,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 236.5 deg C   EXP
log P (octanol-water) -0.02 (none)   EXP
Water Solubility 1830 mg/L 25 EST
Vapor Pressure 3.52E-19 mm Hg 25 EST
Henry's Law Constant 1.12E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.01E-10 cm3/molecule-sec 25 EST

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