ChemSpider 2D Image | (2S,5R,6R)-6-{[(2R)-1-Hydroxy-2-{[hydroxy(5-hydroxy-3-oxo-3,6-dihydro-1(2H)-pyrazinyl)methylene]amino}-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C21H23N5O7S

(2S,5R,6R)-6-{[(2R)-1-Hydroxy-2-{[hydroxy(5-hydroxy-3-oxo-3,6-dihydro-1(2H)-pyrazinyl)methylene]amino}-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC21H23N5O7S
  • Average mass489.502 Da
  • Monoisotopic mass489.131805 Da
  • ChemSpider ID57262181

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-6-{[(2R)-1-Hydroxy-2-{[hydroxy(5-hydroxy-3-oxo-3,6-dihydro-1(2H)-pyrazinyl)methylen]amino}-2-phenylethyliden]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-{[(2R)-1-Hydroxy-2-{[hydroxy(5-hydroxy-3-oxo-3,6-dihydro-1(2H)-pyrazinyl)methylene]amino}-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-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)-2-[[(3,6-dihydro-5-hydroxy-3-oxo-1(2H)-pyrazinyl)hydroxymethylene]amino]-1-hydroxy-2-phenylethylidene]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6 R)- [ACD/Index Name]
Acide (2S,5R,6R)-6-{[(2R)-1-hydroxy-2-{[hydroxy(5-hydroxy-3-oxo-3,6-dihydro-1(2H)-pyrazinyl)méthylène]amino}-2-phényléthylidène]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyliq ue [French] [ACD/IUPAC Name]
59703-78-5 [RN]
Desethylpiperacillin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 831.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 456.8±37.1 °C
Index of Refraction: 1.763
Molar Refractivity: 120.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -4.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 77.2±7.0 dyne/cm
Molar Volume: 291.0±7.0 cm3

Click to predict properties on the Chemicalize site


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