ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(1,3-dioxohexacosyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), io n(4-) | C47H80N7O18P3S

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

  • Molecular FormulaC47H80N7O18P3S
  • Average mass1156.163 Da
  • Monoisotopic mass1155.451538 Da
  • ChemSpider ID29368123

  • 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-dioxohexacosyl)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-ketocerotoyl-CoA(4-)
3-ketohexacosanoyl-CoA(4-)
3-ketohexacosanoyl-coenzyme A(4-)
3-oxocerotoyl-CoA
3-oxocerotoyl-CoA(4-)
3-oxohexacosanoyl-CoA
3-oxohexacosanoyl-CoA(4-)
3-oxohexacosanoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. ChEBI CHEBI:73980

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: 44
#Rule of 5 Violations: 4
ACD/LogP: 7.56
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
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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