ChemSpider 2D Image | (6R,7R)-3-(Acetoxymethyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C16H21N3O8S

(6R,7R)-3-(Acetoxymethyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC16H21N3O8S
  • Average mass415.418 Da
  • Monoisotopic mass415.104950 Da
  • ChemSpider ID74178087

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7R)-3-(Acetoxymethyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-(Acetoxymethyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-8-oxo-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-[(acetyloxy)methyl]-7-[[(5S)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-3-(acétoxyméthyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-8-oxo-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: 1.6±0.1 g/cm3
Boiling Point: 814.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 128.7±6.0 kJ/mol
Flash Point: 446.5±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -4.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 266.6±5.0 cm3

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