3β-Benzoyloxy-6Alpha-Chloro-5Alpha-Cholest-7-Ene

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Properties Simple | Detailed

Formula C34H49ClO2
IUPAC Name [(3s,5s,6s,9r,10r,13r,14r,17r)-6-chloro-17-[(1r,5s)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] benzoate
Molecular Mass 525.205 g·mol−1
Heat of Formation 1369.6 ± 16.7 kJ·mol−1
Dipole Moment 56.11 ± 1.08 D
Volume 667.64 Å 3
Surface Area 528.27 Å 2
HOMO Energy -5.25 ± 0.55 eV
LUMO Energy -4.44 ± eV
Point Group Symmetry C1
Synonyms
  • 3-benzoyloxy-6-chlorocholest-7-ene
  • 3-bocce
  • 6-chlorocholest-7-en-3-ol benzoate, (3beta,5alpha,6alpha)-
  • [(3s,5s,6s,9r,10r,13r,14r,17r)-6-chloro-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] benzoate
  • [(3s,5s,6s,9r,10r,13r,14r,17r)-6-chloro-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] benzoate
  • benzoic acid [(3s,5s,6s,9r,10r,13r,14r,17r)-6-chloro-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • cholest-7-en-3-ol, 6-chloro-, benzoate, (3beta,5alpha,6alpha)-
CAS Number(s)
  • 113274-91-2
InChIKey UKWQLUBQPDACSU-BCQVWVLBSA-N
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