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

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Properties Simple | Detailed

Formula C21H32O4
IUPAC Name (5z)-5-[(3as,4r,5r,6as)-5-hydroxy-4-[(1e,3s,5e)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
Molecular Mass 348.476 g·mol−1
Heat of Formation -820.3 ± 16.7 kJ·mol−1
Dipole Moment 3.60 ± 1.08 D
Volume 475.6 Å 3
Surface Area 380.96 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy 0.78 ± eV
Point Group Symmetry C1
Synonyms
  • (5z)-5-[(3as,4r,5r,6as)-5-hydroxy-4-[(1e,3s,5e)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
  • (5z)-5-[(3as,4r,5r,6as)-5-hydroxy-4-[(1e,3s,5e)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]valeric acid
  • 6a-carbaprostaglandin i3
  • carba-pgi3
CAS Number(s)
  • 96244-85-8
InChIKey WSHZNOUUYXMRBG-UKWYSWDKSA-N
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