ChemSpider 2D Image | 3-{[4-Hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-4-olate | C29H32NO10

3-{[4-Hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-4-olate

  • Molecular FormulaC29H32NO10
  • Average mass554.566 Da
  • Monoisotopic mass554.203186 Da
  • ChemSpider ID29368113

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{[4-Hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-4-olat [German] [ACD/IUPAC Name]
3-{[4-Hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-4-olate [ACD/IUPAC Name]
3-{[4-Hydroxy-3-(3-méthyl-2-butén-1-yl)benzoyl]amino}-8-méthyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-2H-chromén-4-olate [French] [ACD/IUPAC Name]
3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]amino}-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-4-olate
demethyldecarbamoylnovobiocin(1-)
Desmethyldescarbamoylnovobiocin
desmethyldescarbamoylnovobiocin(1-)
  • Miscellaneous

    • Chemical Class:

      An organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. ChEBI CHEBI:73957

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

Density:
Boiling Point: 826.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 453.5±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 57.48
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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