ChemSpider 2D Image | (3S)-3-({(5R,6S)-2-({[(2-Ethylbutanoyl)oxy]methoxy}carbonyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolate | C19H27NO7S3

(3S)-3-({(5R,6S)-2-({[(2-Ethylbutanoyl)oxy]methoxy}carbonyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolate

  • Molecular FormulaC19H27NO7S3
  • Average mass477.615 Da
  • Monoisotopic mass477.094971 Da
  • ChemSpider ID28528845

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-3-({(5R,6S)-2-({[(2-Ethylbutanoyl)oxy]methoxy}carbonyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolat [German] [ACD/IUPAC Name]
(3S)-3-({(5R,6S)-2-({[(2-Ethylbutanoyl)oxy]methoxy}carbonyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolate [ACD/IUPAC Name]
(3S)-3-({(5R,6S)-2-({[(2-Éthylbutanoyl)oxy]méthoxy}carbonyl)-6-[(1R)-1-hydroxyéthyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-én-3-yl}sulfanyl)tétrahydro-1-thiophéniumolate [French] [ACD/IUPAC Name]
Thiophenium, 3-[[(5R,6S)-2-[[(2-ethyl-1-oxobutoxy)methoxy]carbonyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]tetrahydro-1-hydroxy-, inner salt, (3S)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 167 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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