ChemSpider 2D Image | 2,6-dimethylheptanoyl-coa | C30H52N7O17P3S

2,6-dimethylheptanoyl-coa

  • Molecular FormulaC30H52N7O17P3S
  • Average mass907.757 Da
  • Monoisotopic mass907.235291 Da
  • ChemSpider ID34999724

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2,6-Diméthylheptanethioate 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-11,1 ;5-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
2,6-dimethylheptanoyl-coa
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(2,6-dimethyl-1-oxoheptyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphat e) [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} 2,6-dimethylheptanethioate (non-preferred name) [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}-2,6-dimethylheptanthioat (non-preferred name) [German] [ACD/IUPAC Name]
  • Miscellaneous

    • Chemical Class:

      A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. ChEBI CHEBI:85504

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 199.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -7.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 79.1±0.5 10-24cm3
Surface Tension: 78.8±7.0 dyne/cm
Molar Volume: 535.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement