(12β,16β)-20-Hydroxy-3-Oxocholest-4-Ene-12,16-Diyl Diacetate

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Properties Simple | Detailed

Formula C31H48O6
IUPAC Name [(8r,9s,10r,12r,13s,14s,16s,17r)-16-acetyloxy-17-[(2s)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
Molecular Mass 516.709 g·mol−1
Heat of Formation -1413.2 ± 16.7 kJ·mol−1
Dipole Moment 6.59 ± 1.08 D
Volume 656.15 Å 3
Surface Area 488.6 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy 3.02 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,10r,12r,13s,14s,16s,17r)-16-acetoxy-17-[(1s)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
  • [(8r,9s,10r,12r,13s,14s,16s,17r)-16-acetyloxy-17-[(2s)-2-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] ethanoate
  • acetic acid [(8r,9s,10r,12r,13s,14s,16s,17r)-16-acetoxy-17-[(1s)-1-hydroxy-1,5-dimethyl-hexyl]-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] ester
  • acetic acid [(8r,9s,10r,12r,13s,14s,16s,17r)-16-acetoxy-17-[(1s)-1-hydroxy-1,5-dimethylhexyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] ester
InChIKey OECOVNJCWDRKDP-FZRPPXKSSA-N
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