(2S,5R,6R)-3,3-Dimethyl-6-[(3E)-3-Octenoylamino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C16H24N2O4S
IUPAC Name (2s,5r,6r)-3,3-dimethyl-6-[[(e)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 340.438 g·mol−1
Heat of Formation -693.6 ± 16.7 kJ·mol−1
Dipole Moment 5.94 ± 1.08 D
Volume 417.15 Å 3
Surface Area 321.96 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy 2.28 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-6-[[(e)-oct-3-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(e)-1-oxooct-3-enyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-7-keto-3,3-dimethyl-6-[[(e)-oct-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((1-oxo-3-octenyl)amino)-, (2s-(2alpha,5alpha,6beta(e)))-
  • octenoylpenicillin
CAS Number(s)
  • 137593-45-4
InChIKey RVOXIIVVWDCVPX-RRSIKEDESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N