22-Oxocholesterol

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Properties Simple | Detailed

Formula C27H44O2
IUPAC Name (2s)-2-[(3s,8s,9s,10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one
Molecular Mass 400.637 g·mol−1
Heat of Formation -661.1 ± 16.7 kJ·mol−1
Dipole Moment 2.86 ± 1.08 D
Volume 552.5 Å 3
Surface Area 413.18 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy 1.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(3s,8s,9s,10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one
  • (2s)-2-[(3s,8s,9s,10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
  • 22-ketocholesterol
  • cholest-5-en-22-one, 3-hydroxy-, (3beta)-
CAS Number(s)
  • 50921-58-9
InChIKey ZJIBAMHOAQWYSE-CNXJXGGASA-N
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