5A-Cholestane-3,6-Dione

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Properties Simple | Detailed

Formula C27H44O2
IUPAC Name (5s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-dione
Molecular Mass 400.637 g·mol−1
Heat of Formation -688.8 ± 16.7 kJ·mol−1
Dipole Moment 5.71 ± 1.08 D
Volume 549.5 Å 3
Surface Area 424.76 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy 0.79 ± eV
Point Group Symmetry C1
Synonyms
  • (5alpha)-cholestane-3,6-dione
  • (5s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-dione
  • (5s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-dione
  • (5s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-quinone
  • cholestane-3,6-dione, (5alpha)-
CAS Number(s)
  • 2243-09-6
InChIKey LNGLEOIUQBVRRY-PWNVBJGISA-N
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