ChemSpider 2D Image | 2-carboxypalmitoyl-CoA | C38H66N7O19P3S

2-carboxypalmitoyl-CoA

  • Molecular FormulaC38H66N7O19P3S
  • Average mass1049.952 Da
  • Monoisotopic mass1049.334717 Da
  • ChemSpider ID34449133

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(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-10,14,19-trioxo-20-tetradecyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosp hahenicosan-21-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(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-10,14,19-trioxo-20-tetradecyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosp hahenicosan-21-säure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
2-carboxypalmitoyl-CoA
Acide (9R) 3,5-dioxyde de 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-10,14,19-trioxo-20-tétradécyl-2,4,6-trioxa-18-thia-11 ,15-diaza-3,5-diphosphahénicosan-21-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(2-carboxy-1-oxohexadecyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphat e) [ACD/Index Name]
2-carboxyhexadecanoyl-CoA
2-carboxyhexadecanoyl-coenzyme A
2-carboxypalmitoyl-coenzyme A
  • Miscellaneous

    • Chemical Class:

      A 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. ChEBI CHEBI:85030

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 238.4±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -5.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 94.5±0.5 10-24cm3
Surface Tension: 73.4±7.0 dyne/cm
Molar Volume: 659.7±7.0 cm3

Click to predict properties on the Chemicalize site


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