(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(Hydroxymethyl)-16-Isopropenyl-4,18-Dimethyl-14-Phenyl-9,13,15,19-Tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]Nonadec-3-En-5-One

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Formula C25H18O8
IUPAC Name (1r,2r,6s,7s,8r,10s,11s,12r,14s,16r,18r)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0 1,11 .0 2,6 .0 8,10 .0 12,16 ]nonadec-3-en-5-one
Molecular Mass 446.406 g·mol−1
Heat of Formation -1083.3 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 541.06 Å 3
Surface Area 413.33 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy 2.48 ± eV
Point Group Symmetry C1
Synonyms
  • 6h-2,8b-epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2s,3ar,3bs,3cs,4ar,5s,5as,8ar,9r,10ar)-
  • orthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3ah)-one
InChIKey LGEROVMQYFTBDI-FFIGBMOQSA-N
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