ChemSpider 2D Image | (6R,7R)-7-{[(2R)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2- ene-2-carboxylic acid | C25H27N9O8S2

(6R,7R)-7-{[(2R)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2- ene-2-carboxylic acid

  • Molecular FormulaC25H27N9O8S2
  • Average mass645.667 Da
  • Monoisotopic mass645.142395 Da
  • ChemSpider ID23977099

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7R)-7-{[(2R)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2- en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2R)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-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-[(4,5-dihydro-4-methyl-5-thioxo-1H-tetrazol-1-yl)methyl]-7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acety l]amino]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-{[(2R)-2-{[(4-éthyl-2,3-dioxo-1-pipérazinyl)carbonyl]amino}-2-(4-hydroxyphényl)acétyl]amino}-3-[(4-méthyl-5-thioxo-4,5-dihydro-1H-tétrazol-1-yl)méthyl]-8-oxo-5-thia-1-azabicyclo[4.2.0] oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(6R,7R)-7-{[(2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5-Desthiolyl-5-thioxo Cefoperazone
711598-76-4 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.821
Molar Refractivity: 158.6±0.5 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 265 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 84.6±7.0 dyne/cm
Molar Volume: 364.0±7.0 cm3

Click to predict properties on the Chemicalize site


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