ChemSpider 2D Image | S-{(9R)-1-[(2R,3R,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~-dip hosphaheptadecan-17-yl} (9Z,12Z,15Z,18Z)-9,12,15,18-tetracosatetraenethioate (non-preferred name) | C45H74N7O17P3S

S-{(9R)-1-[(2R,3R,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-dip hosphaheptadecan-17-yl} (9Z,12Z,15Z,18Z)-9,12,15,18-tetracosatetraenethioate (non-preferred name)

  • Molecular FormulaC45H74N7O17P3S
  • Average mass1110.092 Da
  • Monoisotopic mass1109.407471 Da
  • ChemSpider ID59651608

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(9Z,12Z,15Z,18Z)-9,12,15,18-Tétracosatétraènethioate de S-{(9R)-1-[(2R,3R,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-di ;oxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z,12Z,15Z,18Z)-1-oxo-9,12,15,18-tetracosatetraen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosph inyl]oxy]phosphinyl]-3-O-phosphono-β-D-threo-pentofuranosyl]- [ACD/Index Name]
S-{(9R)-1-[(2R,3R,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-dip hosphaheptadecan-17-yl} (9Z,12Z,15Z,18Z)-9,12,15,18-tetracosatetraenethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3R,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-dip hosphaheptadecan-17-yl}-(9Z,12Z,15Z,18Z)-9,12,15,18-tetracosatetraenthioat (non-preferred name) [German] [ACD/IUPAC Name]
(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA
(9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-Coenzyme A
Etracosatetraenoate
Etracosatetraenoatel CoA
Etracosatetraenoatel Coenzyme A
Etracosatetraenoic acid
More...

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

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: 1.609
Molar Refractivity: 269.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 5.40
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 106.6±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 777.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement