ChemSpider 2D Image | ascr#23 | C20H36O6

ascr#23

  • Molecular FormulaC20H36O6
  • Average mass372.496 Da
  • Monoisotopic mass372.251190 Da
  • ChemSpider ID31150632

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E,13R)-13-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-tetradecenoic acid [ACD/IUPAC Name]
(2E,13R)-13-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-tetradecensäure [German] [ACD/IUPAC Name]
1355681-61-6 [RN]
2-Tetradecenoic acid, 13-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (2E,13R)- [ACD/Index Name]
Acide (2E,13R)-13-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-tétradécénoïque [French] [ACD/IUPAC Name]
ascr#23
(2E,13R)-13-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]tetradec-2-enoic acid
13R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-tetradecenoic acid
13R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-tetradecenoic acid
  • Miscellaneous

    • Chemical Class:

      An (<locant>omega</locant><minus/>1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2<stereo>E</stereo>,13<stereo>R</stereo>)-13-hydroxytetradec-2-eno ic acid with ascarylopyranose (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:78961
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-eno; ic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78961
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:78961

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 186.0±23.6 °C
Index of Refraction: 1.510
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 24.98
ACD/KOC (pH 5.5): 207.66
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 96 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 336.3±5.0 cm3

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