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} (17Z,20Z,23Z,26Z)-3-oxo-17,20,23,26-dotriacontatetraenethioate | C53H88N7O18P3S

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} (17Z,20Z,23Z,26Z)-3-oxo-17,20,23,26-dotriacontatetraenethioate

  • Molecular FormulaC53H88N7O18P3S
  • Average mass1236.288 Da
  • Monoisotopic mass1235.511963 Da
  • ChemSpider ID29368322

  • 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

(17Z,20Z,23Z,26Z)-3-Oxo-17,20,23,26-dotriacontatétraènethioate 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-diméthyl-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-[[[[(3R)-4-[[3-[[2-[[(17Z,20Z,23Z,26Z)-1,3-dioxo-17,20,23,26-dotriacontatetraen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydro xyphosphinyl]-, 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} (17Z,20Z,23Z,26Z)-3-oxo-17,20,23,26-dotriacontatetraenethioate [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}-(17Z,20Z,23Z,26Z)-3-oxo-17,20,23,26-dotriacontatetraenthioat [German] [ACD/IUPAC Name]
(17Z,20Z,23Z,26Z)-3-ketodotriacontatetraenoyl-CoA
(17Z,20Z,23Z,26Z)-3-ketodotriacontatetraenoyl-coenzyme A
(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA
(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-coenzyme A
3-oxo-C32:4(ω-6)-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(17Z,20Z,23Z,26Z)-3-oxodotriaconta-17,20,23,26-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate
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  • 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 (17<stereo>Z</stereo>,20<stereo>Z</stereo>,23<stereo>Z</stereo>,26<st ereo>Z</stereo>)-3-oxodotriacontatetraenoic acid. ChEBI CHEBI:74504
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoic acid. ChEBI CHEBI:74504

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 306.7±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 46
#Rule of 5 Violations: 4
ACD/LogP: 8.35
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 121.6±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 902.3±7.0 cm3

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