ChemSpider 2D Image | ascr#28 | C22H42O6

ascr#28

  • Molecular FormulaC22H42O6
  • Average mass402.565 Da
  • Monoisotopic mass402.298126 Da
  • ChemSpider ID31150637

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(15R)-15-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]hexadecanoic acid [ACD/IUPAC Name]
(15R)-15-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]hexadecansäure [German] [ACD/IUPAC Name]
1355681-71-8 [RN]
Acide (15R)-15-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]hexadécanoïque [French] [ACD/IUPAC Name]
ascr#28
Hexadecanoic acid, 15-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (15R)- [ACD/Index Name]
15R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-hexadecanoic acid
15R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid
  • Miscellaneous

    • Chemical Class:

      An (<locant>omega</locant><minus/>1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15<stereo>R</stereo>)-15-hydroxypalmitic acid with ascarylopyranos e (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:78966
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic 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:78966
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:78966

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 185.4±23.6 °C
Index of Refraction: 1.498
Molar Refractivity: 110.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 270.02
ACD/KOC (pH 5.5): 1136.92
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 4.33
ACD/KOC (pH 7.4): 18.24
Polar Surface Area: 96 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 375.3±5.0 cm3

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