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Substance Name: Digitoxigenin-bis(digitoxoside)
RN: 16479-50-8
InChIKey: CERUVRSAHAFOLZ-LAWPZHMJSA-N

Note

  • Metabolite of digitoxin.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C35-H54-O10

Molecular Weight

  • 634.802
 
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Names and Synonyms

Name of Substance

  • Digitoxigenin-bis(digitoxoside)

Synonyms

  • 4-18-00-01478 (Beilstein Handbook Reference)
  • 5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, didigitoxoside
  • BRN 0101942
  • Digitoxigenin 3-O-bisdigitoxoside
  • Digitoxigenin bisdigitoxide
  • Digitoxigenin bisdigitoxoside
  • Digitoxigenin di(digitoxoside)
  • Digitoxigenine bis-digitoxoside
  • Digitoxin digitoxoside
  • EINECS 240-533-8

Systematic Names

  • 3beta-((2,6-Dideoxy-4-O-(2,6-dideoxy-beta-D -ribo-hexopyranosyl)-beta-D -ribo-hexopyranosyl)oxy)-14-hydroxy-5beta-card-20(22)-enolide
  • 5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4))oxy)-14-hydroxy-

Registry Numbers

CAS Registry Number

  • 16479-50-8

System Generated Number

  • 0016479508

Structure Descriptors

InChI

1S/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3/t18-,19-,21-,22+,23-,24?,25?,26+,27+,29+,30+,31-,32-,33+,34-,35+/m1/s1

InChIKey

CERUVRSAHAFOLZ-LAWPZHMJSA-N

Smiles

C1[C@@]2([C@@H]3[C@@H]([C@@]4([C@@H](C[C@@H](O[C@H]5C[C@@H]([C@H](O[C@H]6C[C@@H]([C@H](O)[C@H](O6)C)O)[C@H](O5)C)O)CC4)CC3)C)CC[C@@]2([C@H](C2=CC(=O)OC2)C1)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 350ug/kg (0.35mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 237, Pg. 222, 1959.
guinea pig LDLo intravenous 400ug/kg (0.4mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 237, Pg. 222, 1959.
mouse LD50 intravenous 7974ug/kg (7.974mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Chemical and Pharmaceutical Bulletin. Vol. 22, Pg. 2263, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.15 (none)   EXP
Water Solubility 1.380 mg/L 25 EST
Vapor Pressure 5.28E-24 mm Hg 25 EST
Henry's Law Constant 1.86E-20 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.82E-10 cm3/molecule-sec 25 EST

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