(3β,5Alpha)-3-Hydroxycholestan-6-One

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Properties Simple | Detailed

Formula C27H46O2
IUPAC Name (3s,5s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Molecular Mass 402.653 g·mol−1
Heat of Formation -738.1 ± 16.7 kJ·mol−1
Dipole Moment 5.36 ± 1.08 D
Volume 552.84 Å 3
Surface Area 438.28 Å 2
HOMO Energy -9.72 ± 0.55 eV
LUMO Energy 1.01 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
  • (3s,5s,8s,9s,10r,13r,14s,17r)-3-hydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
  • 5alpha-cholestan-6-one, 3beta-hydroxy- (8ci)
  • 6-oxocholestanol
  • cholestan-6-one, 3-hydroxy-, (3beta,5alpha)- (9ci)
InChIKey JQMQKOQOLPGBBE-ZNCJEFCDSA-N
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