ChemSpider 2D Image | S-{1-[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-3lambda~5~,5lambda~5~-diphosphaheptadecan -17-yl} (11E)-11-octadecenethioate | C39H68N7O17P3S

S-{1-[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} (11E)-11-octadecenethioate

  • Molecular FormulaC39H68N7O17P3S
  • Average mass1031.980 Da
  • Monoisotopic mass1031.360474 Da
  • ChemSpider ID4947690

  • Double-bond stereo - Double-bond stereo

More details:

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

(11E)-11-Octadécènethioate de S-{1-[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]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(11E)-1-oxo-11-octadecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonopen tofuranosyl]- [ACD/Index Name]
S-{1-[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} (11E)-11-octadecenethioate [ACD/IUPAC Name]
S-{1-[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}-(11E)-11-octadecenthioat [German] [ACD/IUPAC Name]
13673-88-6 [RN]
Coenzyme A, S-11-octadecenoate
Coenzyme A, vaccenoyl-
Vaccenoyl-coa
Vaccenoyl-coenzyme A

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 241.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 4.09
ACD/LogD (pH 5.5): -4.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 681.3±7.0 cm3

Click to predict properties on the Chemicalize site


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