ChemSpider 2D Image | 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA | C48H80N7O20P3S

3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA

  • Molecular FormulaC48H80N7O20P3S
  • Average mass1200.170 Da
  • Monoisotopic mass1199.439209 Da
  • ChemSpider ID26333133

  • defined stereocentres - 15 of 17 defined stereocentres

More details:

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

(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-3-hydroxy-2-méthylheptanethioate 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-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred nam e) [French] [ACD/IUPAC Name]
3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(3α,5β,7α)-3,7,24-trihydroxy-26-oxocholestan-26-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]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} (6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanethioate [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}-(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanthioat [German] [ACD/IUPAC Name]
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
3 α,7 α,24-Trihydroxy-5β-cholestanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,24-trihydroxy-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3α,7α,24-trihydroxy-5β-cholestan-26-oyl-coenzyme A
3α,7α,24-Trihydroxy-5β-cholestanoyl-CoA
  • Miscellaneous

    • Chemical Class:

      A cholestanoyl-CoA formed by thioester linkage between 3<stereo>alpha</stereo>,7<stereo>alpha</stereo>,24-trihydroxy-5<stereo>beta</stereo>-cholestanoic acid and coenzyme A. ChEBI CHEBI:27403
      A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. ChEBI CHEBI:27403

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

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: 26
#Rule of 5 Violations: 3
ACD/LogP: 1.12
ACD/LogD (pH 5.5): -6.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.54
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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