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} (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxy-9,12,15,18,21-tetracosapentaenethioate | C45H72N7O18P3S

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} (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxy-9,12,15,18,21-tetracosapentaenethioate

  • Molecular FormulaC45H72N7O18P3S
  • Average mass1124.076 Da
  • Monoisotopic mass1123.386719 Da
  • ChemSpider ID30786036

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,9Z,12Z,15Z,18Z,21Z)-3-Hydroxy-9,12,15,18,21-tétracosapentaènethioate 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} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxy-1-oxo-9,12,15,18,21-tetracosapentaen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]p hosphinyl]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} (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxy-9,12,15,18,21-tetracosapentaenethioate [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}-(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxy-9,12,15,18,21-tetracosapentaenthioat [German] [ACD/IUPAC Name]
(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA
(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-coenzyme A
(R)-3-hydroxy-(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA
(R)-3-hydroxy-(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen d
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-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 (3<stereo>R</stereo>,9<stereo>Z</stereo>,12<stereo>Z</stereo>,15<ster eo>Z</stereo>,18<stereo>Z</stereo>,21<stereo>Z</stereo>)-3-hydroxytetracosapentaenoic acid. ChEBI CHEBI:76644
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoic acid. ChEBI CHEBI:76644

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 269.8±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: 3.38
ACD/LogD (pH 5.5): -4.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 107.0±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 774.5±7.0 cm3

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