3-{(E)-[(3Ar,4S,5S,6Ar)-4-[(1E,3R)-3-Cyclohexyl-3-Hydroxy-1-Propen-1-Yl]-5-Hydroxyhexahydro-2(1H)-Pentalenylidene]Methyl}Benzoic Acid

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Properties Simple | Detailed

Formula C25H32O4
IUPAC Name 3-[(e)-[(3ar,4s,5s,6ar)-4-[(e,3r)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]methyl]benzoic acid
Molecular Mass 396.519 g·mol−1
Heat of Formation -728.4 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 507.07 Å 3
Surface Area 424.91 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(e)-[(3ar,4s,5s,6ar)-4-[(e,3r)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]methyl]benzoic acid
  • 3-[(e)-[(3ar,4s,5s,6ar)-4-[(e,3r)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]methyl]benzoic acid
  • benzoic acid, 3-((4-(3-cyclohexyl-3-hydroxy-1-propenyl)hexahydro-5-hydroxy-2(1h)-pentalenylidene)methyl)-, (2e,3aalpha,4alpha(1e,3r*),5beta,6aalpha)-(+-)-
  • cg 4305
  • naxaprostene
CAS Number(s)
  • 89955-40-8
InChIKey OINUMRGCICIETD-LXLNTCLVSA-N
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