ChemSpider 2D Image | (6R,7R)-3-({4-[(2R,3S)-4-(3,4-Dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy}methyl)-8-oxo-7-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide | C37H42N2O10S

(6R,7R)-3-({4-[(2R,3S)-4-(3,4-Dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy}methyl)-8-oxo-7-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide

  • Molecular FormulaC37H42N2O10S
  • Average mass706.802 Da
  • Monoisotopic mass706.256042 Da
  • ChemSpider ID8162878

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(6R,7R)-3-({4-[(2R,3S)-4-(3,4-Dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy}methyl)-8-oxo-7-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure-5-oxid [German] [ACD/IUPAC Name]
(6R,7R)-3-({4-[(2R,3S)-4-(3,4-Dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy}methyl)-8-oxo-7-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-, 5-oxide, (6R,7R)- [ACD/Index Name]
Acide (6R,7R) 5-oxyde de 3-({4-[(2R,3S)-4-(3,4-diméthoxyphényl)-2,3-diméthylbutyl]-2-méthoxyphénoxy}méthyl)-8-oxo-7-[(2-phénoxyacétyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 965.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.3±3.0 kJ/mol
Flash Point: 537.7±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 186.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.37
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 73.9±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 514.0±5.0 cm3

Click to predict properties on the Chemicalize site


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