ChemSpider 2D Image | (6S,7S)-3-{[(1-Allyl-2-pyridiniumyl)sulfinyl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C25H26N6O8S3

(6S,7S)-3-{[(1-Allyl-2-pyridiniumyl)sulfinyl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC25H26N6O8S3
  • Average mass634.704 Da
  • Monoisotopic mass634.097412 Da
  • ChemSpider ID7851389

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6S,7S)-3-{[(1-Allyl-2-pyridiniumyl)sulfinyl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6S,7S)-3-{[(1-Allyl-2-pyridiniumyl)sulfinyl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(6S,7S)-3-{[(1-Allyl-2-pyridiniumyl)sulfinyl]méthyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acétyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
Pyridinium, 2-[[[(6S,7S)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-[(1-carboxy-1-methylethoxy)imino]-1-oxoethyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]sulfinyl]-1-(2-propen-1-y l)-, inner salt [ACD/Index Name]
87286-08-6 [RN]
ANTIBIOTIC CM 40874
Pyridinium, 2-(((7-(((2-amino-4-thiazolyl)((1-carboxy-1-methylethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)thio)-1-(2-propenyl)-, hydroxide, inner salt, S-oxide, (6R-(6α,7β(Z)))-

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

CM 40874 [DBID]
CM-40874 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -3.58
ACD/LogD (pH 5.5): -3.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 281 Å2
Polarizability:
Surface Tension:
Molar Volume:

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