(3β)-Cholest-5-En-3-Yl 4-(1-Pyrenyl)Butanoate

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Properties Simple | Detailed

Formula C47H60O2
IUPAC Name [(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] 4-pyren-1-ylbutanoate
Molecular Mass 656.978 g·mol−1
Heat of Formation -487.2 ± 16.7 kJ·mol−1
Dipole Moment 2.59 ± 1.08 D
Volume 860.26 Å 3
Surface Area 691.73 Å 2
HOMO Energy -8.24 ± 0.55 eV
LUMO Energy 1.95 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(1-pyrenyl)butanoic 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
  • 4-pyren-1-ylbutyric 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
  • [(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] 4-pyren-1-ylbutanoate
  • cholest-5-en-3-ol (3beta)-, 1-pyrenebutanoate
  • cholesteryl 4-(3'-pyrenyl)butanoate
CAS Number(s)
  • 76081-97-5
InChIKey XYRDCRBGCDIMBH-ZMFSBRCCSA-N
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