ChemSpider 2D Image | bhas#42 | C29H56O7

bhas#42

  • Molecular FormulaC29H56O7
  • Average mass516.751 Da
  • Monoisotopic mass516.402588 Da
  • ChemSpider ID31150763

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,22R)-22-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-3-hydroxytricosanoic acid [ACD/IUPAC Name]
(3R,22R)-22-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-3-hydroxytricosansäure [German] [ACD/IUPAC Name]
Acide (3R,22R)-22-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-3-hydroxytricosanoïque [French] [ACD/IUPAC Name]
bhas#42
Tricosanoic acid, 22-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-3-hydroxy-, (3R,22R)- [ACD/Index Name]
3R-hydroxy-22R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-tricosanoic acid
3R-hydroxy-22R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tricosanoic acid
  • Miscellaneous

    • Chemical Class:

      An (<locant>omega</locant><minus/>1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (<locant>omega</locant><minus/>1)-hydroxy group of (3<stereo>R</stereo>,22<stereo>R</stereo>)- 3,22-dihydroxytricosanoic acid with ascarylopyranose (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:79241
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,22R)-; 3,22-dihydroxytricosanoic 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:79241
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,22R)-3,22-dihydroxytricosanoic acid with ascarylopyranose (the alpha anomer). It is a m etabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:79241

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

Density: 1.1±0.1 g/cm3
Boiling Point: 663.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 204.1±25.0 °C
Index of Refraction: 1.504
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 669.81
ACD/KOC (pH 5.5): 1628.00
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 10.98
ACD/KOC (pH 7.4): 26.70
Polar Surface Area: 116 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 486.0±5.0 cm3

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