{(3E,6Z,9Z,12R,14S)-12-Hydroxy-14-[(2R)-2-Hydroxyundecyl]-10-Methyl-2-Oxooxacyclotetradeca-3,6,9-Trien-4-Yl}Acetic Acid

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Properties Simple | Detailed

Formula C27H44O6
IUPAC Name 2-[(3z,6z,9z,12r,14s)-12-hydroxy-14-[(2r)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetate
Molecular Mass 464.635 g·mol−1
Heat of Formation -1325.0 ± 16.7 kJ·mol−1
Dipole Moment 3.11 ± 1.08 D
Volume 618.94 Å 3
Surface Area 512.8 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(3e,6z,9z,12r,14s)-12-hydroxy-14-[(2r)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
  • 2-[(3e,6z,9z,12r,14s)-12-hydroxy-14-[(2r)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]ethanoic acid
  • 2-[(3e,6z,9z,12r,14s)-12-hydroxy-14-[(2r)-2-hydroxyundecyl]-2-keto-10-methyl-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
  • aerocavin
  • oxacyclotetradeca-3,6,9-triene-4-acetic acid, 12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-, (3e,6e,9e,12r*,14s*(r*))-(+)-
CAS Number(s)
  • 113702-00-4
InChIKey OJPUZRWFAWDJHP-DSACNGRVSA-N
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