Cholesteryl Caprylate

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Properties Simple | Detailed

Formula C30H20O2
IUPAC Name (14z)-6-[2-(2-methylcyclopropen-1-yl)ethynyl]-4,19-dimethylene-bicyclo[9.8.0]nonadeca-11,12,14-trien-2,7,9,17-tetrayn-16-one; prop-1-yn-1-ol
Molecular Mass 412.479 g·mol−1
Heat of Formation -850.8 ± 16.7 kJ·mol−1
Dipole Moment 2.25 ± 1.08 D
Volume 716.78 Å 3
Surface Area 593.72 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 4.25 ± eV
Point Group Symmetry C1
Synonyms
  • 3beta-hydroxy-5-cholestene 3-octanoate
  • 5-cholesten-3beta-ol 3-octanoate
  • [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] octanoate
  • [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] octanoate
  • caprylic acid [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • cholest-5-ene-3-beta-yl octanoate
  • cholesteryl n-octanoate
  • cholesteryl octanoate
  • fr-0368
  • octanoic acid [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
CAS Number(s)
  • 1182-42-9
InChIKey SKLBBRQPVZDTNM-SJTWHRLHSA-N
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