(3β)-Cholest-5-En-3-Yl Butylcarbamate

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Properties Simple | Detailed

Formula C32H55NO2
IUPAC Name [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] n-methylcarbamate
Molecular Mass 485.785 g·mol−1
Heat of Formation -775.1 ± 16.7 kJ·mol−1
Dipole Moment 2.75 ± 1.08 D
Volume 667.0 Å 3
Surface Area 549.36 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy 4.19 ± eV
Point Group Symmetry C1
Synonyms
  • 3-cholesteryl n-butylcarbamate
  • 3-cnbc
  • [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] n-butylcarbamate
  • [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] n-butylcarbamate
  • cholest-5-en-3-ol (3beta)-, butylcarbamate
  • n-butylcarbamic acid [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
CAS Number(s)
  • 52829-26-2
InChIKey YRLNNPIPHGFZON-PTHRTHQKSA-N
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