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} (2E,14Z,17Z,20Z,23Z,26Z,29Z)-2,14,17,20,23,26,29-dotriacontaheptaenethioate | C53H84N7O17P3S

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} (2E,14Z,17Z,20Z,23Z,26Z,29Z)-2,14,17,20,23,26,29-dotriacontaheptaenethioate

  • Molecular FormulaC53H84N7O17P3S
  • Average mass1216.257 Da
  • Monoisotopic mass1215.485718 Da
  • ChemSpider ID30786062

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E,14Z,17Z,20Z,23Z,26Z,29Z)-2,14,17,20,23,26,29-Dotriacontaheptaènethioate 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-d ;iméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,14Z,17Z,20Z,23Z,26Z,29Z)-1-oxo-2,14,17,20,23,26,29-dotriacontaheptaen-1-yl]thio]ethyl]amino]propyl]amino]butox y]phosphinyl]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} (2E,14Z,17Z,20Z,23Z,26Z,29Z)-2,14,17,20,23,26,29-dotriacontaheptaenethioate [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}-(2E,14Z,17Z,20Z,23Z,26Z,29Z)-2,14,17,20,23,26,29-dotriacontaheptaenthioat [German] [ACD/IUPAC Name]
(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA
(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,14,17,20,23,26,29-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrog
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,14,17,20,23,26,29-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • Miscellaneous

    • Chemical Class:

      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2<stereo>E</stereo>,14<stereo>Z</stereo>,17<stereo>Z</stereo>,20<ste reo>Z</stereo>,23<stereo>Z</stereo>,26<stereo>Z</stereo>,29<stereo>Z</stereo>)-dotriacontaheptaenoic acid. ChEBI CHEBI:76683
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoic acid. ChEBI CHEBI:76683

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 305.9±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 8.10
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 121.2±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 905.2±7.0 cm3

Click to predict properties on the Chemicalize site


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