5-{(3As,5R,6R,6As)-6-[(1E,3S)-7-(3-Azidophenyl)-3-Hydroxy-1-Hepten-1-Yl]-5-Hydroxy-1,3A,4,5,6,6A-Hexahydro-2-Pentalenyl}Pentanoic Acid

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Properties Simple | Detailed

Formula C26H35N3O4
IUPAC Name 5-[(3as,5r,6r,6as)-6-[(e,3s)-7-(3-azidobenzene-4,5-diid-1-yl)-3-hydroxy-hept-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
Molecular Mass 453.574 g·mol−1
Heat of Formation -478.5 ± 16.7 kJ·mol−1
Dipole Moment 6.91 ± 1.08 D
Volume 592.01 Å 3
Surface Area 467.95 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy 2.38 ± eV
Point Group Symmetry C1
Synonyms
  • (3h)apnic
  • 19-(3-azidophenyl)-20-norisocarbacyclin
  • 2-pentalenepentanoic acid, 6-(7-(3-azidopheneyl)-3-hydroxy-1-heptenyl)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-, (3as-(3aalpha,5beta,6alpha(1e,3r*),6aalpha))-
  • 5-[(3as,5r,6r,6as)-6-[(e,3s)-7-(3-azidophenyl)-3-hydroxy-hept-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
  • 5-[(3as,5r,6r,6as)-6-[(e,3s)-7-(3-azidophenyl)-3-hydroxy-hept-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]valeric acid
  • 5-[(3as,5r,6r,6as)-6-[(e,3s)-7-(3-azidophenyl)-3-hydroxyhept-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
  • apnic
CAS Number(s)
  • 140900-65-8
InChIKey XKQBJDHJRVDQBU-DHLVSJIASA-N
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