ChemSpider 2D Image | (6S)-7-{[(2E)-2-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-({[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)methyl](methyl)amino}methyl)-8-oxo-5-thia-1-a zabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C24H27N7O10S2

(6S)-7-{[(2E)-2-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-({[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)methyl](methyl)amino}methyl)-8-oxo-5-thia-1-a zabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC24H27N7O10S2
  • Average mass637.642 Da
  • Monoisotopic mass637.126099 Da
  • ChemSpider ID68025234

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(6S)-7-{[(2E)-2-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-({[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)methyl](methyl)amino}methyl)-8-oxo-5-thia-1-a zabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S)-7-{[(2E)-2-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-({[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)methyl](methyl)amino}methyl)-8-oxo-5-thia-1-a zabicyclo[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, 7-[[(2E)-2-[(1-carboxy-1-methylethoxy)imino]-2-(2,3-dihydro-2-imino-4-thiazolyl)-1-oxoethyl]amino]-3-[[[(1,4-dihydro-1,5-dihydroxy-4-oxo-2-pyridi nyl)methyl]methylamino]methyl]-8-oxo-, (6S)- [ACD/Index Name]
Acide (6S)-7-{[(2E)-2-{[(2-carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acétyl]amino}-3-({[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)méthyl](méthyl)amino}méthyl)-8-oxo-5-th ia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

CP 6232 [DBID]

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: 1.774
Molar Refractivity: 150.6±0.5 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 296 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 83.7±7.0 dyne/cm
Molar Volume: 361.0±7.0 cm3

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