ChemSpider 2D Image | (6R,7R)-3-{[({4-[Bis(2-chloroethyl)amino]phenyl}carbamoyl)oxy]methyl}-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C27H28Cl2N4O6S

(6R,7R)-3-{[({4-[Bis(2-chloroethyl)amino]phenyl}carbamoyl)oxy]methyl}-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC27H28Cl2N4O6S
  • Average mass607.505 Da
  • Monoisotopic mass606.110657 Da
  • ChemSpider ID144155
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6R,7R)-3-{[({4-[Bis(2-chlorethyl)amino]phenyl}carbamoyl)oxy]methyl}-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-{[({4-[Bis(2-chloroethyl)amino]phenyl}carbamoyl)oxy]methyl}-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[[[[4-[bis(2-chloroethyl)amino]phenyl]amino]carbonyl]oxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-3-{[({4-[bis(2-chloroéthyl)amino]phényl}carbamoyl)oxy]méthyl}-8-oxo-7-[(2-phénylacétyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(6R,7R)-3-{4-[Bis-(2-chloro-ethyl)-amino]-phenylcarbamoyloxymethyl}-8-oxo-7-phenylacetylamino-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid
139914-00-4 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((((4-(bis(2-chloroethyl)amino)phenyl)amino)carbonyl)oxy)methyl)-8-oxo-7-((phenylacetyl)amino)-, (6R-trans)-
7-(Phenylacetamido)cephalosporin mustard
Cephalosporin mustard

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 866.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.9±3.0 kJ/mol
Flash Point: 477.9±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 152.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.49
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 404.9±5.0 cm3

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