(5E)-5-[(3As,4S,5R,6As)-5-Hydroxy-4-[(3S)-3-Hydroxy-1-Nonyn-1-Yl]Hexahydro-2(1H)-Pentalenylidene]Pentanoic Acid

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Properties Simple | Detailed

Formula C22H34O4
IUPAC Name (5e)-5-[(3as,4s,5r,6as)-5-hydroxy-4-[(3s)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
Molecular Mass 362.503 g·mol−1
Heat of Formation -747.4 ± 16.7 kJ·mol−1
Dipole Moment 4.39 ± 1.08 D
Volume 490.34 Å 3
Surface Area 433.85 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy 0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (5e)-5-[(3as,4s,5r,6as)-5-hydroxy-4-[(3s)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
  • (5e)-5-[(3as,4s,5r,6as)-5-hydroxy-4-[(3s)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]valeric acid
  • 13,14-didehydro-20-methylcarbo-pgi2
  • 13,14-didehydro-20-methylcarboprostacyclin
  • fce 22176
  • fce-21292
  • pentanoic acid, 5-(hexahydro-5-hydroxy-4-(3-hydroxy-1-nonynyl)-2(1h)-pentalenylidene)-, (3as-(2e,3aalpha,4alpha(r*),5beta,6aalpha))-
CAS Number(s)
  • 78542-68-4
InChIKey COTOHBYFKOEMEU-PDWIHATRSA-N
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