(7α,12α)-7,12-Dihydroxycholest-4-En-3-One

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Properties Simple | Detailed

Formula C27H44O3
IUPAC Name (7r,8r,9s,10r,12s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 416.636 g·mol−1
Heat of Formation -838.9 ± 16.7 kJ·mol−1
Dipole Moment 5.07 ± 1.08 D
Volume 554.89 Å 3
Surface Area 425.92 Å 2
HOMO Energy -9.93 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • (7r,8r,9s,10r,12s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (7r,8r,9s,10r,12s,13r,14s,17r)-7,12-dihydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • 4-cholesten-7alpha,12alpha-diol-3-one
  • 7alpha,12alpha-dihydroxy-5-cholesten-3-one
  • cholest-4-en-3-one, 7,12-dihydroxy-, (7alpha,12alpha)-
  • lmst04030114
CAS Number(s)
  • 1254-03-1
InChIKey UQPYXHJTHPHOMM-NIBOIBLTSA-N
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