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

Molecule SVG Image

Properties Simple | Detailed

Formula C21H34O4
IUPAC Name (5e)-5-[(3as,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
Molecular Mass 350.492 g·mol−1
Heat of Formation -914.7 ± 16.7 kJ·mol−1
Dipole Moment 3.27 ± 1.08 D
Volume 468.97 Å 3
Surface Area 418.32 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy 0.80 ± eV
Point Group Symmetry C1
Synonyms
  • (5e)-5-[(3as,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
  • (5e)-5-[(3as,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]valeric acid
  • (5e)-6a-carba-prostaglandin i2
  • 5-[(3as,4r,5r,6as)-5-hydroxy-4-[(3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
  • 5-[(3as,4r,5r,6as)-5-hydroxy-4-[(3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]valeric acid
  • 6,9-methano pgi2
  • 6,9-methano-pgi2
  • 6,9-methanoprostaglandin i2
  • 6a-carba-pgi2
  • 6a-carba-prostaglandin- i2
  • 9alpha-deoxy-9alpha-methylene-pgi2
  • bio1_000281
  • bio1_000770
  • bio1_001259
  • bio2_000293
  • bio2_000773
  • carba pgx
  • carbacycline
  • carbaprostacyclin
  • carbocyclic- pgi2
  • carboprostacyclin
  • cbiol_001995
  • pentanoic acid, 5-((3as,4r,5r,6as)-hexahydro-5-hydroxy-4-((1e,3s)-3-hydroxy-1-octenyl)-2(1h)-pentalenylidene)-, (5e)-
  • pentanoic acid, 5-(hexahydro-5-hydroxy-4-(3-hydroxy-1-octenyl)-2(1h)-pentalenylidene)-, (3as-(2e,3aalpha,4alpha(1e,3r*),5beta,6aalpha))-
  • u-55185
CAS Number(s)
  • 69552-46-1
InChIKey XZFRIPGNUQRGPI-WBQKLGIQSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O