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

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Properties Simple | Detailed

Formula C23H38O4
IUPAC Name 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,3s,5s)-3-hydroxy-5-methyl-non-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
Molecular Mass 378.545 g·mol−1
Heat of Formation -970.8 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 515.29 Å 3
Surface Area 392.34 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy 0.93 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,3s,5s)-3-hydroxy-5-methyl-non-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
  • 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,3s,5s)-3-hydroxy-5-methyl-non-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]valeric acid
  • 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,3s,5s)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
InChIKey BPNIWRLPDMCZPC-GKVFZLKCSA-N
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