ChemSpider 2D Image | 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} 8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanethioate (non-preferred name) | C39H62N7O18P3S

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} 8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanethioate (non-preferred name)

  • Molecular FormulaC39H62N7O18P3S
  • Average mass1041.932 Da
  • Monoisotopic mass1041.308472 Da
  • ChemSpider ID64808614

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

8-{(1S,5S)-4-Oxo-5-[(2Z)-2-pentén-1-yl]-2-cyclopentén-1-yl}octanethioate 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-dimé ;thyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[1-oxo-8-[(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]octyl]thio]ethyl]amino]propyl]amino]butoxy]phosph inyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [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} 8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanethioate (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}-8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanthioat (non-preferred name) [German] [ACD/IUPAC Name]
(15Z)-12-oxophyto-10,15-dienoyl-CoA
(15Z)-12-oxophyto-10,15-dienoyl-coenzyme A
12-OPDA-CoA
12-OPDA-coenzyme A
  • Miscellaneous

    • Chemical Class:

      An oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15<stereo>Z</stereo>)-12-oxophyto-10,15-dienoic acid. ChEBI CHEBI:139064
      An oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. ChEBI CHEBI:139064

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: 1.659
Molar Refractivity: 239.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -6.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 95.0±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 650.0±7.0 cm3

Click to predict properties on the Chemicalize site


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