(5β)-Cholestan-3-One

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Properties Simple | Detailed

Formula C27H46O
IUPAC Name (5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 386.654 g·mol−1
Heat of Formation -562.9 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 542.72 Å 3
Surface Area 418.01 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy 1.06 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • (5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • 5-beta-cholestan-3-one
  • 5beta-cholestan-3-one
  • cholestan-3-one, (5beta)- (9ci)
CAS Number(s)
  • 601-53-6
InChIKey PESKGJQREUXSRR-JDIFZLMISA-N
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