ChemSpider 2D Image | N-DEMETHYL-N-PROPANOYLERYTHROMYCIN A | C39H69NO14

N-DEMETHYL-N-PROPANOYLERYTHROMYCIN A

  • Molecular FormulaC39H69NO14
  • Average mass775.964 Da
  • Monoisotopic mass775.471802 Da
  • ChemSpider ID32698634

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

147702-49-6 [RN]
Erythromycin, N-demethyl-N-(1-oxopropyl)-
N-[(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo oxacyclotetradecan-6-yl]oxy}-3-hydroxy-6-methyltetrahydro-2H-pyran-4-yl]-N-methylpropanamid [German] [ACD/IUPAC Name]
N-[(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo oxacyclotetradecan-6-yl]oxy}-3-hydroxy-6-methyltetrahydro-2H-pyran-4-yl]-N-methylpropanamid (non-preferred name) [German] [ACD/IUPAC Name]
N-[(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo oxacyclotetradecan-6-yl]oxy}-3-hydroxy-6-methyltetrahydro-2H-pyran-4-yl]-N-methylpropanamide [ACD/IUPAC Name]
N-[(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Éthyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexaméthyl-2,10-dioxo oxacyclotétradécan-6-yl]oxy}-3-hydroxy-6-méthyltétrahydro-2H-pyran-4-yl]-N-méthylpropanamide [French] [ACD/IUPAC Name]
N-[(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo oxacyclotetradecan-6-yl]oxy}-3-hydroxy-6-methyltetrahydro-2H-pyran-4-yl]-N-methylpropanamide (non-preferred name) [ACD/IUPAC Name]
N-[(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Éthyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexaméthyl-2,10-dioxo oxacyclotétradécan-6-yl]oxy}-3-hydroxy-6-méthyltétrahydro-2H-pyran-4-yl]-N-méthylpropanamide (non-preferred name) [French] [ACD/IUPAC Name]
N-DEMETHYL-N-PROPANOYLERYTHROMYCIN A

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

8VUC2O6XEG [DBID]
UNII:8VUC2O6XEG [DBID]
UNII-8VUC2O6XEG [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 868.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.4±6.0 kJ/mol
Flash Point: 478.8±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 198.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.02
ACD/KOC (pH 5.5): 496.85
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.02
ACD/KOC (pH 7.4): 496.85
Polar Surface Area: 211 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 635.9±5.0 cm3

Click to predict properties on the Chemicalize site


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