ChemSpider 2D Image | Convallatoxin | C29H42O10

Convallatoxin

  • Molecular FormulaC29H42O10
  • Average mass550.638 Da
  • Monoisotopic mass550.277771 Da
  • ChemSpider ID390428

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3b,5b)-3-[(6-Deoxy-a-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide
(3β,5β)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3-[(6-Desoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3-[(6-Désoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
208-086-3 [EINECS]
3b-[(6-Deoxy-a-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5b-card-20(22)-enolide
3β-((6-Deoxy-α-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
3β,5α,14-Trihydroxy-19-oxo-5β,20(22)-cardenolide 3-(6-deoxy-α-L-mannopyranoside)
508-75-8 [RN]
Card-20(22)-enolide, 3-((6-deoxy-α-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3β,5β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08858 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aldehyde; Ester; Food Toxin; Plant Toxin; Natural Compound Toxin, Toxin-Target Database T3D4067

    • Chemical Class:

      A cardenolide glycoside that consists of strophanthidin having a 6-deoxy-<stereo>alpha</stereo>-<stereo>L</stereo>-mannopyranosyl (<stereo>L</stereo>-rhamnosyl) group attached at position 3. ChEBI CHEBI:27663
      A cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27663, CHEBI:27663

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 757.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 247.1±26.4 °C
Index of Refraction: 1.622
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.42
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.42
Polar Surface Area: 163 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 388.7±5.0 cm3

Click to predict properties on the Chemicalize site


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