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

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Properties Simple | Detailed

Formula C22H36O4
IUPAC Name 5-[(3ar,5s,6s,6ar)-5-hydroxy-6-[(e,3r)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
Molecular Mass 364.519 g·mol−1
Heat of Formation -965.3 ± 16.7 kJ·mol−1
Dipole Moment 5.45 ± 1.08 D
Volume 493.26 Å 3
Surface Area 355.78 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy 0.73 ± eV
Point Group Symmetry C1
Synonyms
  • 17,20-dimethylisocarbacyclin
  • 2-pentalenepentanoic acid, 1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-(3-hydroxy-1-nonenyl)-, (3ar-(3aalpha,5beta,6alpha(1e,3r*),6aalpha))-
  • 5-[(3ar,5s,6s,6ar)-5-hydroxy-6-[(e,3r)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
  • 5-[(3ar,5s,6s,6ar)-5-hydroxy-6-[(e,3r)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]valeric acid
  • tei 9063
CAS Number(s)
  • 122168-74-5
InChIKey YEZIMJFDHJLYCT-DLPDBRSHSA-N
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