ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate | C43H62N7O18P3S

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate

  • Molecular FormulaC43H62N7O18P3S
  • Average mass1089.977 Da
  • Monoisotopic mass1089.310669 Da
  • ChemSpider ID34448861

  • Charge - Charge

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

3-ketopregn-4-ene-20-carboxy-CoA(4-)
3-ketopregn-4-ene-20-carboxy-coenzyme A(4-)
3-oxo-23,24-bisnor-4-cholenoyl-CoA
3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA
3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)
3-oxo-23,24-bisnorchol-4-en-22-oyl-coenzyme A(4-)
3-oxochol-4-en-22-oyl-CoA
3-oxopregn-4-ene-20-carboxy-coenzyme A(4-)
4-BNC-CoA(4-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA; major species at pH 7.3. ChEBI CHEBI:83792

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -6.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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