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} (23Z,26Z,29Z,32Z,35Z)-3-oxo-23,26,29,32,35-octatriacontapentaenethioate | C59H98N7O18P3S

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} (23Z,26Z,29Z,32Z,35Z)-3-oxo-23,26,29,32,35-octatriacontapentaenethioate

  • Molecular FormulaC59H98N7O18P3S
  • Average mass1318.432 Da
  • Monoisotopic mass1317.590210 Da
  • ChemSpider ID29368309

  • 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

(23Z,26Z,29Z,32Z,35Z)-3-Oxo-23,26,29,32,35-octatriacontapentaènethioate 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-dimét ;hyl-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-[[(23Z,26Z,29Z,32Z,35Z)-1,3-dioxo-23,26,29,32,35-octatriacontapentaen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl] oxy]hydroxyphosphinyl]-, 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} (23Z,26Z,29Z,32Z,35Z)-3-oxo-23,26,29,32,35-octatriacontapentaenethioate [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}-(23Z,26Z,29Z,32Z,35Z)-3-oxo-23,26,29,32,35-octatriacontapentaenthioat [German] [ACD/IUPAC Name]
(23Z,26Z,29Z,32Z,35Z)-3-ketooctatriacontapentaenoyl-CoA
(23Z,26Z,29Z,32Z,35Z)-3-ketooctatriacontapentaenoyl-coenzyme A
(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA
(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-coenzyme A
23cis,26cis,29cis,32cis,35cis-3-oxooctatriacontapentaenoyl-CoA
23cis,26cis,29cis,32cis,35cis-3-oxooctatriacontapentaenoyl-coenzyme A
More...
  • 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 (23<stereo>Z</stereo>,26<stereo>Z</stereo>,29<stereo>Z</stereo>,32<st ereo>Z</stereo>,35<stereo>Z</stereo>)-3-oxooctatriacontapentaenoic acid. ChEBI CHEBI:74442
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoic acid. ChEBI CHEBI:74442

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: 1.585
Molar Refractivity: 334.4±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 51
#Rule of 5 Violations: 4
ACD/LogP: 10.86
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 132.6±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 998.2±7.0 cm3

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