ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(1,3-dioxooctadecyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), io n(4-) | C39H64N7O18P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(1,3-dioxooctadecyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), io n(4-)

  • Molecular FormulaC39H64N7O18P3S
  • Average mass1043.950 Da
  • Monoisotopic mass1043.326294 Da
  • ChemSpider ID28533567

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(1,3-dioxooctadecyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), io n(4-) [ACD/Index Name]
3-ketooctadecanoyl-CoA(4-)
3-ketooctadecanoyl-coenzyme A(4-)
3-ketostearoyl-CoA(4-)
3-ketostearoyl-coenzyme A(4-)
3-oxooctadecanoyl-CoA
3-oxooctadecanoyl-CoA(4-)
3-oxooctadecanoyl-coenzyme A(4-)
3-oxostearoyl-CoA(4-)
3-oxostearoyl-coenzyme A(4-)
More...
  • Miscellaneous

    • Chemical Class:

      A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. ChEBI CHEBI:71407

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: 3.31
ACD/LogD (pH 5.5): -3.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability:
Surface Tension:
Molar Volume:

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