ChemSpider 2D Image | (6R,7R)-3-(Acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C16H16N2O9S

(6R,7R)-3-(Acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC16H16N2O9S
  • Average mass412.372 Da
  • Monoisotopic mass412.058746 Da
  • ChemSpider ID26330820

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-3-(Acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6R,7R)-3-(Acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(6R,7R)-3-(Acétoxyméthyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(5-carboxy-1,5-dioxopentyl)amino]-8-oxo-, ion(2-), (6R,7R)- [ACD/Index Name]
(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-)
(7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate
(7R)-7-(5-carboxylato-5-oxopentanamido)cephalosporanate dianion
(7R)-7-(5-carboxylato-5-oxopentanamido)deacetylcephalosporanate
  • Miscellaneous

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

Density:
Boiling Point: 796.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 435.5±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -5.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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