Cobiprostone

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Properties Simple | Detailed

Formula C21H34F2O5
IUPAC Name 7-[(2r,4ar,5r,7ar)-2-[(3s)-1,1-difluoro-3-methyl-pentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
Molecular Mass 404.488 g·mol−1
Heat of Formation -1641.7 ± 16.7 kJ·mol−1
Dipole Moment 4.13 ± 1.08 D
Volume 501.72 Å 3
Surface Area 437.62 Å 2
HOMO Energy -10.15 ± 0.55 eV
LUMO Energy 0.68 ± eV
Point Group Symmetry C1
Synonyms
  • 7-[(2r,4ar,5r,7ar)-2-[(3s)-1,1-difluoro-3-methyl-pentyl]-2-hydroxy-6-keto-3,4,4a,5,7,7a-hexahydrocyclopenta[e]pyran-5-yl]enanthic acid
  • 7-[(2r,4ar,5r,7ar)-2-[(3s)-1,1-difluoro-3-methyl-pentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[e]pyran-5-yl]heptanoic acid
  • 7-[(2r,4ar,5r,7ar)-2-[(3s)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[e]pyran-5-yl]heptanoic acid
InChIKey SDDSJMXGJNWMJY-BRHAQHMBSA-N
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