(5β,7Alpha,8Xi,12Alpha,25R)-7,12,26-Trihydroxycholestan-3-One

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Properties Simple | Detailed

Formula C27H46O4
IUPAC Name (5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-17-[(1r,5r)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 434.652 g·mol−1
Heat of Formation -1073.9 ± 16.7 kJ·mol−1
Dipole Moment 7.21 ± 1.08 D
Volume 568.28 Å 3
Surface Area 441.12 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy 1.06 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-17-[(1r,5r)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • (5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-17-[(1r,5r)-6-hydroxy-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • (5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-17-[(2r,6r)-7-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • (5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-17-[(2r,6r)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
InChIKey UCVRZTRGVBWBPR-QGLFLVSTSA-N
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