ChemSpider 2D Image | 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA | C34H52N7O19P3S

9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA

  • Molecular FormulaC34H52N7O19P3S
  • Average mass987.799 Da
  • Monoisotopic mass987.225159 Da
  • ChemSpider ID31150768
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

3-[(3aS,4S,7aS)-7a-Méthyl-1,5-dioxooctahydro-1H-indén-4-yl]propanethioate 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-dim ;éthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[3-[(3aS,4S,7aS)-octahydro-7a-methyl-1,5-dioxo-1H-inden-4-yl]-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phos phinyl]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} 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanethioate [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}-3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanthioat [German] [ACD/IUPAC Name]
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-CoA
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-coenzyme A
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-coenzyme A
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79246
S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-4-Oxidanyl-3-Phosphonooxy-Oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl]oxy-Oxidanyl-Phosphoryl]oxy-3,3-Dimethyl-2-Oxidanyl-Butanoyl]amino]propanoylamino]ethyl] 3-[(3as,4s,7as)-7a-Methyl-1,5-Bis(Oxidanylidene)-2,3,3a,4,6,7-Hexahydroinden-4-Yl]propanethioate
  • Miscellaneous
    • Chemical Class:

      An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid. ChEBI CHEBI:79246

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 215.4±0.5 cm3
#H bond acceptors: 26
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -10.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 453 Å2
Polarizability: 85.4±0.5 10-24cm3
Surface Tension: 91.3±7.0 dyne/cm
Molar Volume: 544.1±7.0 cm3

Click to predict properties on the Chemicalize site






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