ChemSpider 2D Image | ascr#25 | C21H38O6

ascr#25

  • Molecular FormulaC21H38O6
  • Average mass386.523 Da
  • Monoisotopic mass386.266846 Da
  • ChemSpider ID31150634

  • 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,14R)-14-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-pentadecenoic acid [ACD/IUPAC Name]
(2E,14R)-14-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-pentadecensäure [German] [ACD/IUPAC Name]
1355681-15-0 [RN]
2-Pentadecenoic acid, 14-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (2E,14R)- [ACD/Index Name]
Acide (2E,14R)-14-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-pentadécénoïque [French] [ACD/IUPAC Name]
ascr#25
(2E,14R)-14-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]pentadec-2-enoic acid
14R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-pentadecanoic acid
14R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-pentadecanoic acid
14R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-pentadecenoic 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>,14<stereo>R</stereo>)-14-hydroxypentadec-2-eno ic acid with ascarylopyranose (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:78963
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-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:78963
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:78963

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 187.1±23.6 °C
Index of Refraction: 1.509
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 57.95
ACD/KOC (pH 5.5): 379.27
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.09
Polar Surface Area: 96 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 352.5±5.0 cm3

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