Cholesteryl Butanoate

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Properties Simple | Detailed

Formula C31H52O2
IUPAC Name [(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] butanoate
Molecular Mass 456.743 g·mol−1
Heat of Formation -764.4 ± 16.7 kJ·mol−1
Dipole Moment 2.31 ± 1.08 D
Volume 628.29 Å 3
Surface Area 512.96 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy 4.25 ± eV
Point Group Symmetry C1
Synonyms
  • 3beta-hydroxy-5-cholestene 3-butyrate
  • 5-cholesten-3beta-ol 3-butyrate
  • [(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] butanoate
  • [(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] butanoate
  • 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
  • butyric 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-en-3-ol (3beta)-, butanoate
CAS Number(s)
  • 521-13-1
InChIKey CKDZWMVGDHGMFR-GTPODGLVSA-N
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