ChemSpider 2D Image | 2-Oxocyclohexane-1-carbonyl-CoA | C28H44N7O18P3S

2-Oxocyclohexane-1-carbonyl-CoA

  • Molecular FormulaC28H44N7O18P3S
  • Average mass891.671 Da
  • Monoisotopic mass891.167664 Da
  • ChemSpider ID7822187

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2-Oxocyclohexane-1-carbonyl-CoA
2-Oxocyclohexanecarbothioate de S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11 ;,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2-oxocyclohexyl)carbonyl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te) [ACD/Index Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl} 2-oxocyclohexanecarbothioate [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl}-2-oxocyclohexancarbothioat [German] [ACD/IUPAC Name]
2-Ketocyclohexane-1-carbonyl-CoA
2-ketocyclohexane-1-carbonyl-coenzyme A
2-Ketocyclohexane-1-carboxyl-CoA
2-ketocyclohexanecarbonyl-CoA
2-ketocyclohexanecarboxyl-CoA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

c0217 [DBID]
CHEBI:27664 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 3-oxoacyl-CoA having its <element>S</element>-acyl component derived from 2-oxocyclohexane-1-carboxylic acid. ChEBI CHEBI:27664
      A 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid. ChEBI CHEBI:27664

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 189.1±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.78
ACD/LogD (pH 5.5): -10.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 97.4±7.0 dyne/cm
Molar Volume: 474.9±7.0 cm3

Click to predict properties on the Chemicalize site


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