Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Diginatin
RN: 52589-12-5
UNII: 41E2842504
InChIKey: AASCKLXRKILUGL-KDVLELMDSA-N

Molecular Formula

  • C41-H64-O15

Molecular Weight

  • 796.9416
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Diginatin

Synonyms

  • 4-18-00-03089 (Beilstein Handbook Reference)
  • BRN 0077168
  • Diginatigenin-tridigitoxosid
  • Diginatigenin-tridigitoxosid [German]
  • Diginatin
  • EINECS 258-028-6
  • UNII-41E2842504

Systematic Names

  • Card-20(22)-enolide, 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)-12,14,16-trihydroxy-, (3-beta,5-beta,12-beta,16-beta)-
  • Diginatin

Registry Numbers

CAS Registry Number

  • 52589-12-5

FDA UNII

  • 41E2842504

System Generated Number

  • 0052589125

Structure Descriptors

InChI

1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

InChIKey

AASCKLXRKILUGL-KDVLELMDSA-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]5C[C@@H](O)[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 473ug/kg (0.473mg/kg)   Journal of Medicinal and Pharmaceutical Chemistry. Vol. 5, Pg. 988, 1962.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -1.040 (none)   EST
Water Solubility 1000 mg/L 25 EXP
Atmospheric OH Rate Constant 2.50E-10 cm3/molecule-sec 25 EST

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