ChemSpider 2D Image | S-{1-[(2S,3S,4R,5S)-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~-dipho sphaheptadecan-17-yl} (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenethioate (non-preferred name) | C43H68N7O17P3S

S-{1-[(2S,3S,4R,5S)-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-dipho sphaheptadecan-17-yl} (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenethioate (non-preferred name)

  • Molecular FormulaC43H68N7O17P3S
  • Average mass1080.023 Da
  • Monoisotopic mass1079.360474 Da
  • ChemSpider ID68895984

  • 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

(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaènethioate de S-{1-[(2S,3S,4R,5S)-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-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(4Z,7Z,10Z,13Z,16Z)-1-oxo-4,7,10,13,16-docosapentaen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy] ;phosphinyl]-3-O-phosphono-β-L-lyxofuranosyl]- [ACD/Index Name]
S-{1-[(2S,3S,4R,5S)-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-dipho sphaheptadecan-17-yl} (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[(2S,3S,4R,5S)-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-dipho sphaheptadecan-17-yl}-(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenthioat (non-preferred name) [German] [ACD/IUPAC Name]
Adrenoyl-CoA

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: 1.614
Molar Refractivity: 259.8±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 3.85
ACD/LogD (pH 5.5): -3.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 103.0±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 745.3±7.0 cm3

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