(3β)-Cholest-5-En-3-Yl 2-Methylpropanoate

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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] cyclopropanecarboxylate
Molecular Mass 456.743 g·mol−1
Heat of Formation -765.9 ± 16.7 kJ·mol−1
Dipole Moment 2.33 ± 1.08 D
Volume 633.37 Å 3
Surface Area 508.19 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 0.97 ± eV
Point Group Symmetry C1
Synonyms
  • 2-methylpropanoic 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
  • 2-methylpropionic 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)-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] 2-methylpropanoate
  • [(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] 2-methylpropanoate
  • cholest-5-en-3beta-yl isobutyrate
CAS Number(s)
  • 1180-43-4
InChIKey PUUPGXQPWDWTPH-GTPODGLVSA-N
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