(3β,5β)-3,14-Dihydroxycholest-7-En-6-One

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Properties Simple | Detailed

Formula C27H44O3
IUPAC Name (3s,5r,9r,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
Molecular Mass 416.636 g·mol−1
Heat of Formation -833.0 ± 16.7 kJ·mol−1
Dipole Moment 6.60 ± 1.08 D
Volume 555.37 Å 3
Surface Area 424.45 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy -0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5r,9r,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
  • (3s,5r,9r,10r,13r,14s,17r)-3,14-dihydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
  • 3beta,14-dihydroxy-5beta-cholest-7-en-6-one
  • 3beta,5beta-ketodiol
InChIKey FADCOUQPHXGWQS-ZCDXYYCTSA-N
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