ChemSpider 2D Image | (5S,6S)-3-{[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C14H18N2O9S2

(5S,6S)-3-{[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC14H18N2O9S2
  • Average mass422.431 Da
  • Monoisotopic mass422.045380 Da
  • ChemSpider ID59701475

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,6S)-3-{(R)-[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5S,6S)-3-{(R)-[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(5S,6S)-3-{[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5S,6S)-3-{[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-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, 3-[(R)-[(1R,E)-2-(acetylamino)ethenyl]sulfinyl]-6-[1-methyl-1-(sulfooxy)ethyl]-7-oxo-, (5S,6S)- [ACD/Index Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(E)-2-(acetylamino)ethenyl]sulfinyl]-6-[1-methyl-1-(sulfooxy)ethyl]-7-oxo-, (5S,6S)- [ACD/Index Name]
Acide (5S,6S)-3-{(R)-[(E)-2-acétamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Acide (5S,6S)-3-{[(E)-2-acétamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
carpetimycin B

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -3.12
ACD/LogD (pH 5.5): -7.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 96.2±5.0 dyne/cm
Molar Volume: 245.5±5.0 cm3

Click to predict properties on the Chemicalize site


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