ChemSpider 2D Image | ascr#8 | C20H27NO7

ascr#8

  • Molecular FormulaC20H27NO7
  • Average mass393.431 Da
  • Monoisotopic mass393.178741 Da
  • ChemSpider ID31150602

  • 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

1172120-40-9 [RN]
4-({(2E,6R)-6-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-heptenoyl}amino)benzoic acid [ACD/IUPAC Name]
4-({(2E,6R)-6-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-heptenoyl}amino)benzoesäure [German] [ACD/IUPAC Name]
Acide 4-({(2E,6R)-6-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-heptenoyl}amino)benzoïque [French] [ACD/IUPAC Name]
ascr#8
Benzoic acid, 4-[[(2E,6R)-6-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-1-oxo-2-hepten-1-yl]amino]- [ACD/Index Name]
4-({(2E,6R)-6-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]hept-2-enoyl}amino)benzoic acid
4-[[(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoyl]amino]benzoic acid
N-(6R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-heptenoyl)-4-aminobenzoic acid
N-(6'R-[3''R,5''R-dihydroxy-6''S-methyl-(2H)-tetrahydropyran-2'-yloxy]-2'E-heptenoyl)-4-aminobenzoic acid
  • Miscellaneous

    • Chemical Class:

      A carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode <ital>Caenorhabditis elegans</ital>, it is dauer inducing and strongly male attracting. ChEBI CHEBI:78834
      A carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer induci ng and strongly male attracting. ChEBI CHEBI:78834
      A carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is; dauer indu cing and strongly male attracting. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78834

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.3±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.13
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 302.1±5.0 cm3

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