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-3Lambda~5~,5Lambda~5~-Diphosphaheptadecan-17-Yl} Octadecanethioate

Molecule SVG Image

Properties Simple | Detailed

Formula C39H70N7O17P3S
IUPAC Name s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] octadecanethioate
Molecular Mass 1033.996 g·mol−1
Heat of Formation 781.3 ± 16.7 kJ·mol−1
Dipole Moment 16.34 ± 1.08 D
Volume 966.92 Å 3
Surface Area 709.74 Å 2
HOMO Energy -7.17 ± 0.55 eV
LUMO Energy -3.50 ± eV
Point Group Symmetry C1
Synonyms
  • 18:0, stearoyl-coa
  • 3'-phosphoadenosine 5'-(3-{(3r)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
  • 9h-purin-6-amine, 9-[5-o-[hydroxy[[hydroxy[[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctadecyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-o-phosphono-beta-d-r
  • coenzyme a, s-octadecanoate (9ci)
  • coenzyme a, s-stearate (6ci,7ci,8ci)
  • ibofuranosyl]-
  • octadecanethioic acid s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
  • octadecanethioic acid s-[2-[[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • octadecanoyl-coa
  • octadecanoyl-coenzyme a
  • s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] octadecanethioate
  • s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] octadecanethioate
  • s-stearoylcoenzyme a
  • stearoyl coenzyme a
  • stearoyl coenzyme a ester
  • stearoyl-coenzyme a
InChIKey SIARJEKBADXQJG-LFZQUHGESA-N
QR Code Generate QR Code
Links PubChem Wikipedia ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P S C O N