(1R,2R,6R,7S,10R,12S,13S)-13-Hydroxy-6,13-Bis(Hydroxymethyl)-2,6-Dimethyltetracyclo[10.3.1.0~1,10~.0~2,7~]Hexadecan-5-One

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Properties Simple | Detailed

Formula C20H32O4
IUPAC Name (1r,2r,6r,7s,10r,12s,13s)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0 1,10 .0 2,7 ]hexadecan-5-one
Molecular Mass 336.466 g·mol−1
Heat of Formation -898.5 ± 16.7 kJ·mol−1
Dipole Moment 3.42 ± 1.08 D
Volume 411.71 Å 3
Surface Area 317.92 Å 2
HOMO Energy -10.00 ± 0.55 eV
LUMO Energy 0.58 ± eV
Point Group Symmetry C1
Synonyms
  • 3-ketoaphidicolin
  • 8,11a-methano-11ah-cyclohepta(a)naphthalene-3(2h)-one, dodecahydro-9-hydroxy-4,9-bis(hydroxymethyl)-4,11b-dimethyl-, (4r-(4alpha,4aalpha,6abeta,8beta,9beta,11abeta,1bbeta))-
InChIKey PCKFULMONJBMIR-XVJCOFAPSA-N
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