ChemSpider 2D Image | (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-3-oxo-3-phenoxy-2-phenylpropanoyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C23H22N2O6S

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-3-oxo-3-phenoxy-2-phenylpropanoyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC23H22N2O6S
  • Average mass454.496 Da
  • Monoisotopic mass454.119843 Da
  • ChemSpider ID32797794

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-3-oxo-3-phenoxy-2-phenylpropanoyl]amino}-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-3-oxo-3-phenoxy-2-phenylpropanoyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-1,3-dioxo-3-phenoxy-2-phenylpropyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-3,3-diméthyl-7-oxo-6-{[(2R)-3-oxo-3-phénoxy-2-phénylpropanoyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
248-171-2 [EINECS]
27025-49-6 [RN]
Carbenicillin phenyl
UNII-9UU4XDB74X

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 420.0±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 313.6±5.0 cm3

Click to predict properties on the Chemicalize site


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