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Substance Name: Digitoxigenin monodigitoxoside
RN: 18404-43-8
InChIKey: NQOMDNMTNVQXRR-JHCLBYLPSA-N

Molecular Formula

  • C29-H44-O7

Molecular Weight

  • 504.66
 
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Names and Synonyms

Name of Substance

  • Digitoxigenin monodigitoxoside

Synonyms

  • 3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide (3beta,5beta)-
  • 3-beta-O-(2,6-Dideoxy-beta-D-ribo-hexopyranosyl)-14-hydroxy-5-beta-card-20(22)-enolide
  • 4-18-00-01475 (Beilstein Handbook Reference)
  • BRN 0066592
  • Digitoxigenin digitoxoside
  • Digitoxigenin monodigitoxoside
  • EINECS 242-284-0

Systematic Names

  • (5beta)-3beta-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
  • 5-beta-Card-20(22)-enolide, 3-beta-O-(2,6-dideoxy-beta-D-ribo-hexopyranosyl)-14-hydroxy-
  • Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-
  • Evatromonoside (7CI)

Registry Numbers

CAS Registry Number

  • 18404-43-8

System Generated Number

  • 0018404438

Structure Descriptors

InChI

1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3/t16?,18-,19+,20-,21?,22?,23?,25+,26-,27+,28-,29+/m1/s1

InChIKey

NQOMDNMTNVQXRR-JHCLBYLPSA-N

Smiles

C1[C@@]2([C@@]([C@H](C3=CC(=O)OC3)C1)(CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(CC[C@@H](C2)O[C@H]1C[C@@H]([C@H](O)[C@@H](O1)C)O)C)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 10789ug/kg (10.789mg/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) 2.51 (none)   EXP
Water Solubility 3.140 mg/L 25 EST
Vapor Pressure 1.24E-20 mm Hg 25 EST
Henry's Law Constant 1.31E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.29E-10 cm3/molecule-sec 25 EST

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