ChemSpider 2D Image | oscr#37 | C27H50O6

oscr#37

  • Molecular FormulaC27H50O6
  • Average mass470.682 Da
  • Monoisotopic mass470.360748 Da
  • ChemSpider ID31150727

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-21-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-henicosenoic acid [ACD/IUPAC Name]
(2E)-21-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-henicosensäure [German] [ACD/IUPAC Name]
1355682-45-9 [RN]
2-Heneicosenoic acid, 21-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (2E)- [ACD/Index Name]
Acide (2E)-21-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-hénicosénoïque [French] [ACD/IUPAC Name]
oscr#37
(2E)-21-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]henicos-2-enoic acid
21-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-heneicosenoic acid
21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-henicosenoic acid
  • Miscellaneous

    • Chemical Class:

      An <locant>omega</locant>-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2<stereo>E</stereo>)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (th e <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:79159
      An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (th; e alpha anomer). It is a metabol ite of the nematode Caenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79159
      An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolit e of the nematode Caenorhabditis elegans. ChEBI CHEBI:79159

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

Density: 1.0±0.1 g/cm3
Boiling Point: 624.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 196.1±25.0 °C
Index of Refraction: 1.505
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 12631.84
ACD/KOC (pH 5.5): 17896.04
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 202.93
ACD/KOC (pH 7.4): 287.50
Polar Surface Area: 96 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 448.7±5.0 cm3

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