ChemSpider 2D Image | (6R,7S)-3-(Acetoxymethyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C17H23N3O9S

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

  • Molecular FormulaC17H23N3O9S
  • Average mass445.444 Da
  • Monoisotopic mass445.115509 Da
  • ChemSpider ID59702359

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7S)-3-(Acetoxymethyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7S)-3-(Acetoxymethyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-7-methoxy-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]-7-methoxy-8-oxo-, (6R,7S)- [ACD/Index Name]
Acide (6R,7S)-3-(acétoxyméthyl)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-7-méthoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
E'7-(5-amino-5-carboxyvaleramido)-7-methoxycephalosporanic acid'

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

Density: 1.5±0.1 g/cm3
Boiling Point: 809.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 127.9±6.0 kJ/mol
Flash Point: 443.4±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -4.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 79.5±5.0 dyne/cm
Molar Volume: 288.6±5.0 cm3

Click to predict properties on the Chemicalize site


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