(8α,9Beta,12Beta,16Beta)-20-Hydroxy-3-Oxocholesta-1,4-Diene-12,16-Diyl Diacetate

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Properties Simple | Detailed

Formula C31H46O6
IUPAC Name [(8s,9r,10r,12r,13s,14s,16s,17r)-16-acetyloxy-17-[(2s)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Molecular Mass 514.693 g·mol−1
Heat of Formation -1288.7 ± 16.7 kJ·mol−1
Dipole Moment 5.71 ± 1.08 D
Volume 655.58 Å 3
Surface Area 484.35 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (20s)-12beta,16beta,20-trihydroxycholesta-1,4-diene-3-one 12,16-diacetate
  • [(8s,9r,10r,12r,13s,14s,16s,17r)-16-acetoxy-17-[(1s)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
  • [(8s,9r,10r,12r,13s,14s,16s,17r)-16-acetyloxy-17-[(2s)-2-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] ethanoate
  • acetic acid 17-(1-hydroxy-1,5-dimethyl-hexyl)-16-(1-hydroxy-ethoxy)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-12-yl ester
  • acetic acid [(8s,9r,10r,12r,13s,14s,16s,17r)-16-acetoxy-17-[(1s)-1-hydroxy-1,5-dimethyl-hexyl]-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] ester
  • acetic acid [(8s,9r,10r,12r,13s,14s,16s,17r)-16-acetoxy-17-[(1s)-1-hydroxy-1,5-dimethylhexyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] ester
  • nanjiol a
InChIKey SDZLLHVVNDYMTJ-KSYXYWMQSA-N
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