(3β,5Alpha,7Alpha)-9-Cyano-7-[(Methylsulfonyl)Oxy]Cholestan-3-Yl Acetate

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Formula C31H51NO5S
IUPAC Name [(3s,5r,7r,8s,9r,10s,13r,14s,17r)-9-cyano-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-7-methylsulfonyloxy-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 549.805 g·mol−1
Heat of Formation -1210.5 ± 16.7 kJ·mol−1
Dipole Moment 4.09 ± 1.08 D
Volume 692.86 Å 3
Surface Area 529.27 Å 2
HOMO Energy -10.23 ± 0.55 eV
LUMO Energy 0.43 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,5r,7r,8s,9r,10s,13r,14s,17r)-9-cyano-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-7-methylsulfonyloxy-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
  • [(3s,5r,7r,8s,9r,10s,13r,14s,17r)-9-cyano-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-7-methylsulfonyloxy-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
  • acetic acid [(3s,5r,7r,8s,9r,10s,13r,14s,17r)-9-cyano-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-7-methylsulfonyloxy-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester
InChIKey UGQJPOOFVAXUFV-MDZVCRIUSA-N
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