ChemSpider 2D Image | ascr#37 | C27H50O6

ascr#37

  • Molecular FormulaC27H50O6
  • Average mass470.682 Da
  • Monoisotopic mass470.360748 Da
  • ChemSpider ID31150646

  • 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,20R)-20-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-henicosenoic acid [ACD/IUPAC Name]
(2E,20R)-20-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-henicosensäure [German] [ACD/IUPAC Name]
1355681-89-8 [RN]
2-Heneicosenoic acid, 20-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (2E,20R)- [ACD/Index Name]
Acide (2E,20R)-20-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-hénicosénoïque [French] [ACD/IUPAC Name]
ascr#37
(2E,20R)-20-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]henicos-2-enoic acid
20R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-heneicosenoic acid
20R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-henicosenoic 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>,20<stereo>R</stereo>)-20-hydroxyhenicos-2-enoi c acid with ascarylopyranose (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:78975
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoi; c 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:78975
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a m etabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:78975

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

Density: 1.0±0.1 g/cm3
Boiling Point: 620.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 194.5±25.0 °C
Index of Refraction: 1.504
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 10773.32
ACD/KOC (pH 5.5): 15969.28
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 173.07
ACD/KOC (pH 7.4): 256.55
Polar Surface Area: 96 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 449.3±5.0 cm3

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