ChemSpider 2D Image | Desmethyldescarbamoylnovobiocin | C29H33NO10

Desmethyldescarbamoylnovobiocin

  • Molecular FormulaC29H33NO10
  • Average mass555.573 Da
  • Monoisotopic mass555.210449 Da
  • ChemSpider ID25037191

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

22427-42-5 [RN]
4-Hydroxy-N-(4-hydroxy-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-3-yl)-3-(3-methyl-2-buten-1-yl)benzamid [German] [ACD/IUPAC Name]
4-Hydroxy-N-(4-hydroxy-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-3-yl)-3-(3-methyl-2-buten-1-yl)benzamide [ACD/IUPAC Name]
4-Hydroxy-N-(4-hydroxy-8-méthyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-2H-chromén-3-yl)-3-(3-méthyl-2-butén-1-yl)benzamide [French] [ACD/IUPAC Name]
Desmethyldescarbamoylnovobiocin
demethyldecarbamoylnovobiocin
E'Desmethyldescarbamoylnovobiocin'
N-{7-[(6-deoxy-5-methyl-β-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide

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

Density: 1.5±0.1 g/cm3
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: 1.667
Molar Refractivity: 141.9±0.4 cm3
#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: 175 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 381.3±5.0 cm3

Click to predict properties on the Chemicalize site


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