ChemSpider 2D Image | (4S,5S,6R)-3-[(1-Ethanimidoyl-3-pyrrolidinyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C16H23N3O4S

(4S,5S,6R)-3-[(1-Ethanimidoyl-3-pyrrolidinyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC16H23N3O4S
  • Average mass353.436 Da
  • Monoisotopic mass353.140930 Da
  • ChemSpider ID57465079

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(4S,5S,6R)-3-[(1-Ethanimidoyl-3-pyrrolidinyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(4S,5S,6R)-3-[(1-Ethanimidoyl-3-pyrrolidinyl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[1-(1-iminoethyl)-3-pyrrolidinyl]thio]-4-methyl-7-oxo-, (4S,5S,6R)- [ACD/Index Name]
Acide (4S,5S,6R)-3-[(1-ethanimidoyl-3-pyrrolidinyl)sulfanyl]-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
103730-44-5 [RN]
6-(1-Hydroxyethyl)-2-(1-acetimidoylpyrrolidin-3-ylthio)-1-methyl-1-carbapen-2-em-3-carboxylic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 554.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 289.2±32.9 °C
Index of Refraction: 1.727
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -3.20
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 224.0±7.0 cm3

Click to predict properties on the Chemicalize site


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