ChemSpider 2D Image | [(2-Ethylbutanoyl)oxy]methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-3-{[(1S,3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | C19H27NO7S3

[(2-Ethylbutanoyl)oxy]methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-3-{[(1S,3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

  • Molecular FormulaC19H27NO7S3
  • Average mass477.615 Da
  • Monoisotopic mass477.094971 Da
  • ChemSpider ID114391466

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5S,6S)-6-[(1R)-1-Hydroxyéthyl]-7-oxo-3-{[(1S,3S)-1-oxydotétrahydro-3-thiophényl]sulfanyl}-4-thia-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylate de [(2-éthylbutanoyl)oxy]méthyle [French] [ACD/IUPAC Name]
[(2-Ethylbutanoyl)oxy]methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-3-{[(1S,3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate [ACD/IUPAC Name]
[(2-Ethylbutanoyl)oxy]methyl-(5S,6S)-6-[(1R)-1-hydroxyethyl]-3-{[(1S,3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-carboxylat [German] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(1S,3S)-tetrahydro-1-oxido-3-thienyl]thio]-, (2-ethyl-1-oxobutoxy)methyl ester, (5S,6S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 723.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.6±6.0 kJ/mol
Flash Point: 391.1±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.49
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.49
Polar Surface Area: 180 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 325.3±5.0 cm3

Click to predict properties on the Chemicalize site


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