ChemSpider 2D Image | (3R,4S,5R,6S)-5-Hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbutyl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate | C31H38N2O11

(3R,4S,5R,6S)-5-Hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbutyl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate

  • Molecular FormulaC31H38N2O11
  • Average mass614.640 Da
  • Monoisotopic mass614.247559 Da
  • ChemSpider ID21251806

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4S,5R,6S)-5-Hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbutyl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate [ACD/IUPAC Name]
(3R,4S,5R,6S)-5-Hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbutyl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-ylcarbamat [German] [ACD/IUPAC Name]
Carbamate de (3R,4S,5R,6S)-5-hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-méthylbutyl)benzoyl]amino}-8-méthyl-2-oxo-2H-chromén-7-yl)oxy]-3-méthoxy-2,2-diméthyltétrahydro-2H-pyran-4-yle (non-preferred name ) [French] [ACD/IUPAC Name]
29826-16-2 [RN]
Dihydronovobiocin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 866.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±3.0 kJ/mol
Flash Point: 478.0±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 155.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 10.04
ACD/KOC (pH 5.5): 98.07
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.51
Polar Surface Area: 196 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 438.4±5.0 cm3

Click to predict properties on the Chemicalize site


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