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Substance Name: Gitoxigenin
RN: 545-26-6
UNII: G36K2H8SME
InChIKey: PVAMXWLZJKTXFW-VQMOFDJESA-N

Molecular Formula

  • C23-H34-O5

Molecular Weight

  • 390.5166
 
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Names and Synonyms

Name of Substance

  • Gitoxigenin

Synonyms

  • 16-beta-Hydroxydigitoxigenin
  • 16beta-Hydroxydigitoxigenin
  • 16beta-Hydroxydisitoxigenin
  • 3-beta,14,16-Trioxy-digen-(20:22)-olid
  • 3-beta,14,16-Trioxy-digen-(20:22)-olid [German]
  • 3-beta,14,16-Trioxycarden-(20:22)-olid
  • 3-beta,14,16-Trioxycarden-(20:22)-olid [German]
  • 5-18-04-00385 (Beilstein Handbook Reference)
  • BRN 0096483
  • Card-20(22)-enolide, 3,14,16-trihydroxy-, (3-beta,5-beta,16-beta)-
  • Cardogenen-(20:22)-triol-(3-beta,14,16)
  • Cardogenen-(20:22)-triol-(3-beta,14,16) [German]
  • delta(20,22)-2,14,16,21-tetrahydroxynorcholenic acid lactone
  • EINECS 208-886-2
  • Gitoxigenin
  • NSC 407807
  • UNII-G36K2H8SME

Systematic Names

  • 3-beta,14,16-beta-Trihydroxy-5-beta,14-beta-card-20(22)-enolide
  • 3beta,14,16beta-Trihydroxy-5beta-card-20(22)-enolide
  • 5-beta-Card-20(22)-enolide, 3-beta,14,16-beta-trihydroxy-
  • 5beta-Card-20(22)-enolide, 3beta,14,16beta-trihydroxy- (8CI)
  • Card-20(22)-enolide, 3,14,16-trihydroxy-, (3beta,5beta,16beta)- (9CI)

Registry Numbers

CAS Registry Number

  • 545-26-6

FDA UNII

  • G36K2H8SME

System Generated Number

  • 0000545266

Structure Descriptors

InChI

1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1

InChIKey

PVAMXWLZJKTXFW-VQMOFDJESA-N

Smiles

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 3mg/kg (3mg/kg)   Journal of Medicinal and Pharmaceutical Chemistry. Vol. 5, Pg. 988, 1962.
pigeon LDLo parenteral 5400ug/kg (5.4mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 8, Pg. 18, 1960.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 234 deg C   EXP
log P (octanol-water) 1.6 (none)   EXP
Water Solubility 151 mg/L 25 EST
Vapor Pressure 6.69E-15 mm Hg 25 EST
Henry's Law Constant 2.29E-11 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.19E-11 cm3/molecule-sec 25 EST

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