ChemSpider 2D Image | icas#22 | C28H41NO7

icas#22

  • Molecular FormulaC28H41NO7
  • Average mass503.628 Da
  • Monoisotopic mass503.288300 Da
  • ChemSpider ID31150686

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(12R)-12-{[3,6-Dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}tridecanoic acid [ACD/IUPAC Name]
(12R)-12-{[3,6-Didesoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}tridecansäure [German] [ACD/IUPAC Name]
1355683-11-2 [RN]
Acide (12R)-12-{[3,6-didésoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}tridécanoïque [French] [ACD/IUPAC Name]
icas#22
Tridecanoic acid, 12-[[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy]-, (12R)- [ACD/Index Name]
12R-((1H-indol-3-ylcarbonyl)3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-tridecanoic acid
12R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid
  • Miscellaneous

    • Chemical Class:

      A 4-<element>O</element>-(1<element>H</element>-indol-3-ylcarbonyl)ascaroside derived from (12<stereo>R</stereo>)-12-hydroxytridecanoic acid. It is a metabolite of the nematode <ital>Caenorhabditis el egans</ital>. ChEBI CHEBI:79108
      A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (12R)-12-hydroxytridecanoic acid. It is a metabolite of the nematode Caenorhabditis el; egans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79108
      A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (12R)-12-hydroxytridecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:79108

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

Density: 1.2±0.1 g/cm3
Boiling Point: 687.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 369.8±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 1669.27
ACD/KOC (pH 5.5): 4187.71
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 26.78
ACD/KOC (pH 7.4): 67.18
Polar Surface Area: 118 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 419.8±5.0 cm3

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