ChemSpider 2D Image | ascr#24 | C20H38O6

ascr#24

  • Molecular FormulaC20H38O6
  • Average mass374.512 Da
  • Monoisotopic mass374.266846 Da
  • ChemSpider ID31150633

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(13R)-13-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]tetradecanoic acid [ACD/IUPAC Name]
(13R)-13-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]tetradecansäure [German] [ACD/IUPAC Name]
Acide (13R)-13-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]tétradécanoïque [French] [ACD/IUPAC Name]
ascr#24
Tetradecanoic acid, 13-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (13R)- [ACD/Index Name]
1355681-61-6 [RN]
13R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-tetradecanoic acid
13R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoic acid
  • Miscellaneous

    • Chemical Class:

      An (<locant>omega</locant><minus/>1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13<stereo>R</stereo>)-13-hydroxymyristic acid with ascarylopyranos e (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:78962
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranos; e (the alpha anomer). It is a metabolit e of the nematode Caenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78962
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:78962

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 182.8±23.6 °C
Index of Refraction: 1.499
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 44.05
ACD/KOC (pH 5.5): 310.50
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.98
Polar Surface Area: 96 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 343.0±5.0 cm3

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