ChemSpider 2D Image | Docosanoyl-CoA | C43H78N7O17P3S

Docosanoyl-CoA

  • Molecular FormulaC43H78N7O17P3S
  • Average mass1090.102 Da
  • Monoisotopic mass1089.438721 Da
  • ChemSpider ID57270011

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

5'-O-[{[{4-[(3-{[2-(Docosanoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{4-[(3-{[2-(Docosanoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{4-[(3-{[2-(Docosanoylsulfanyl)éthyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-diméthylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[3,4-dihydroxy-4-[[3-hydroxy-3-[[2-[(1-oxodocosyl)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Docosanoyl-CoA
BEHINOYL COENZYME A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1163.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 180.1±3.0 kJ/mol
Flash Point: 657.6±37.1 °C
Index of Refraction: 1.614
Molar Refractivity: 259.8±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 8.19
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 103.0±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 745.3±7.0 cm3

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