ChemSpider 2D Image | S-{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~-dipho
sphaheptadecan-17-yl} (2E)-2-methyl-6-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-heptenethioate | C48H78N7O20P3S

S-{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-dipho sphaheptadecan-17-yl} (2E)-2-methyl-6-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-heptenethioate

  • Molecular FormulaC48H78N7O20P3S
  • Average mass1198.154 Da
  • Monoisotopic mass1197.423462 Da
  • ChemSpider ID4444355
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 16 defined stereocentres


More details:






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

(2E)-2-Méthyl-6-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2-heptènethioate de S-{1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphon ;ooxy)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-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(3α,5β,7α,8ξ,9ξ,10ξ,12α,13ξ,14ξ,17ξ,20ξ,24E)-3,7,12-trihydroxy-26-oxocholest-24-en-26-yl]thio]eth yl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
S-{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-dipho sphaheptadecan-17-yl} (2E)-2-methyl-6-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-heptenethioate [ACD/IUPAC Name]
S-{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-dipho sphaheptadecan-17-yl}-(2E)-2-methyl-6-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-heptenthioat [German] [ACD/IUPAC Name]
3α,7α,12α-Trihydroxy-5β-cholest-24-enoyl-CoA

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

C05460 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 275.7±0.5 cm3
#H bond acceptors: 27
#H bond donors: 13
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -7.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 479 Å2
Polarizability: 109.3±0.5 10-24cm3
Surface Tension: 77.8±7.0 dyne/cm
Molar Volume: 710.8±7.0 cm3

Click to predict properties on the Chemicalize site






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