Kericembrenolide D

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Properties Simple | Detailed

Formula C22H30O5
IUPAC Name [(3as,4s,6e,10e,12s,14e,15as)-4-hydroxy-6,10,14-trimethyl-3-methylene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
Molecular Mass 374.471 g·mol−1
Heat of Formation -872.4 ± 16.7 kJ·mol−1
Dipole Moment 7.59 ± 1.08 D
Volume 478.45 Å 3
Surface Area 373.96 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.27 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,2s,4e,8e,10s,12e,14s)-2-hydroxy-4,8,12-trimethyl-17-methylene-16-oxo-15-oxabicyclo[12.3.0]heptadeca-4,8,12-trien-10-yl] acetate
  • [(1s,2s,4e,8e,10s,12e,14s)-2-hydroxy-4,8,12-trimethyl-17-methylidene-16-oxo-15-oxabicyclo[12.3.0]heptadeca-4,8,12-trien-10-yl] ethanoate
  • acetic acid [(1s,2s,4e,8e,10s,12e,14s)-2-hydroxy-16-keto-4,8,12-trimethyl-17-methylene-15-oxabicyclo[12.3.0]heptadeca-4,8,12-trien-10-yl] ester
  • acetic acid [(1s,2s,4e,8e,10s,12e,14s)-2-hydroxy-4,8,12-trimethyl-17-methylene-16-oxo-15-oxabicyclo[12.3.0]heptadeca-4,8,12-trien-10-yl] ester
InChIKey ZDQJJRBIBRHMDH-HPSRFADGSA-N
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