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Substance Name: Dihydrodigoxin
RN: 5297-10-9
InChIKey: VEWZDADDWHCQJR-LODAONNOSA-N

Molecular Formula

  • C41-H66-O14

Molecular Weight

  • 796.9852
 
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Names and Synonyms

Name of Substance

  • Dihydrodigoxin

Synonyms

  • 20,22-Dihydrodigoxin
  • BRN 1339019
  • Digoxin, dihydro- (6CI)
  • Dihydrodigoxin
  • EINECS 226-144-6

Systematic Names

  • Cardanolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3-beta,5-beta,12-beta)-
  • Cardanolide, 3-((O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-

Registry Numbers

CAS Registry Number

  • 5297-10-9

System Generated Number

  • 0005297109

Structure Descriptors

InChI

1S/C42H68O14/c1-20-36(48)29(43)16-35(51-20)54-37-22(3)55-40(5,18-31(37)45)56-38-21(2)52-34(17-30(38)44)53-25-9-11-39(4)24(14-25)7-8-27-28(39)15-32(46)41(6)26(10-12-42(27,41)49)23-13-33(47)50-19-23/h20-32,34-38,43-46,48-49H,7-19H2,1-6H3/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36-,37-,38-,39+,40+,41+,42+/m1/s1

InChIKey

VEWZDADDWHCQJR-LODAONNOSA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@@](C[C@@H]2O)(C)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7[C@@H]8CC(=O)OC8)O)C)O)C)C)C)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous > 5600ug/kg (5.6mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 18, Pg. 311, 1962.
guinea pig LDLo intravenous > 24mg/kg (24mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 18, Pg. 311, 1962.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.36 (none)   EXP
Water Solubility 0.673 mg/L 25 EST
Vapor Pressure 4.58E-30 mm Hg 25 EST
Henry's Law Constant 8.42E-27 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.17E-10 cm3/molecule-sec 25 EST

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