ChemSpider 2D Image | N-{7-[(3-O-Carbamoyl-6-deoxy-5-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methyl-2-buten-1-yl)benzamide | C30H34N2O11

N-{7-[(3-O-Carbamoyl-6-deoxy-5-methyl-β-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methyl-2-buten-1-yl)benzamide

  • Molecular FormulaC30H34N2O11
  • Average mass598.598 Da
  • Monoisotopic mass598.216248 Da
  • ChemSpider ID59702199

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4R,5R,6R)-3,5-Dihydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate (non-preferred name) [ACD/IUPAC Name]
(3R,4R,5R,6R)-3,5-Dihydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-2,2-dimethyltetrahydro-2H-pyran-4-ylcarbamat (non-preferred name) [German] [ACD/IUPAC Name]
Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-β-D-gulopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Carbamate de (3R,4R,5R,6R)-3,5-dihydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-méthyl-2-butén-1-yl)benzoyl]amino}-8-méthyl-2-oxo-2H-chromén-7-yl)oxy]-2,2-diméthyltétrahydro-2H-pyran-4-yle (non-preferred na me) [French] [ACD/IUPAC Name]
N-{7-[(3-O-Carbamoyl-6-deoxy-5-methyl-β-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methyl-2-buten-1-yl)benzamide [ACD/IUPAC Name]
N-{7-[(3-O-Carbamoyl-6-desoxy-5-methyl-β-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methyl-2-buten-1-yl)benzamid [German] [ACD/IUPAC Name]
N-{7-[(3-O-Carbamoyl-6-désoxy-5-méthyl-β-D-gulopyranosyl)oxy]-4-hydroxy-8-méthyl-2-oxo-2H-chromén-3-yl}-4-hydroxy-3-(3-méthyl-2-butén-1-yl)benzamide [French] [ACD/IUPAC Name]
E'Desmethylnovobiocin'

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

Density: 1.5±0.1 g/cm3
Boiling Point: 909.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 504.0±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 150.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 30.42
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 406.2±5.0 cm3

Click to predict properties on the Chemicalize site


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