ChemSpider 2D Image | (2R,3S,5S)-5-{[N-Formyl-L-(5,5,5-~2~H_3_)leucyl]oxy}-2-hexyl-3-hydroxyhexadecanoic acid | C29H52D3NO6

(2R,3S,5S)-5-{[N-Formyl-L-(5,5,5-2H3)leucyl]oxy}-2-hexyl-3-hydroxyhexadecanoic acid

  • Molecular FormulaC29H52D3NO6
  • Average mass516.769 Da
  • Monoisotopic mass516.421753 Da
  • ChemSpider ID107441828

  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2R,3S,5S)-5-{[N-Formyl-L-(5,5,5-2H3)leucyl]oxy}-2-hexyl-3-hydroxyhexadecanoic acid [ACD/IUPAC Name]
(2R,3S,5S)-5-{[N-Formyl-L-(5,5,5-2H3)leucyl]oxy}-2-hexyl-3-hydroxyhexadecansäure [German] [ACD/IUPAC Name]
Acide (2R,3S,5S)-5-{[N-formyl-L-(5,5,5-2H3)leucyl]oxy}-2-hexyl-3-hydroxyhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 5-[[(2S)-2-(formylamino)-4-methyl-1-oxopentyl-5,5,5-d3]oxy]-2-hexyl-3-hydroxy-, (2R,3S,5S)- [ACD/Index Name]
1356932-14-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 645.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.479
Molar Refractivity: 144.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 8.87
ACD/LogD (pH 5.5): 6.98
ACD/BCF (pH 5.5): 60115.17
ACD/KOC (pH 5.5): 40641.09
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 986.64
ACD/KOC (pH 7.4): 667.02
Polar Surface Area: 113 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 510.9±3.0 cm3

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