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Substance Name: Dihydrodigitoxin
RN: 3786-76-3
InChIKey: WWCGMGNIMDOEGK-BYMUNCBLSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C41-H66-O13

Molecular Weight

  • 766.959
 
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Names and Synonyms

Name of Substance

  • Dihydrodigitoxin

Synonyms

  • 20,22-Dihydrodigitoxin
  • Dihydrodigitoxin
  • EINECS 223-255-1

Systematic Names

  • (5beta)-3beta-((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)-14-hydroxycardanolide
  • 5-beta-Cardanolide, 3-beta-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-
  • Digitoxin, 20,22-dihydro-

Registry Numbers

CAS Registry Number

  • 3786-76-3

System Generated Number

  • 0003786763

Structure Descriptors

InChI

InChI=1S/C41H66O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23?,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

InChIKey

WWCGMGNIMDOEGK-BYMUNCBLSA-N

Smiles

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8COC(=O)C8)C4)O[C@@H]3C)O[C@@H]2C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 4200mg/kg (4200mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 190, 1963.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.9 (none)   EXP
Water Solubility 0.042 mg/L 25 EST
Vapor Pressure 9.59E-29 mm Hg 25 EST
Henry's Law Constant 2.30E-25 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.08E-10 cm3/molecule-sec 25 EST

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