(3β)-3-[(3-Iodobenzyl)Oxy]Cholest-5-Ene

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Properties Simple | Detailed

Formula C31H55IO
IUPAC Name (3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3-isobutoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene iodide
Molecular Mass 570.672 g·mol−1
Heat of Formation -332.4 ± 16.7 kJ·mol−1
Dipole Moment 3.44 ± 1.08 D
Volume 697.53 Å 3
Surface Area 564.54 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy 2.87 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3-(3-iodobenzyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene
  • (3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3-[(3-iodophenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene
  • (3s,8s,9s,10r,13r,14s,17r)-3-[(3-iodophenyl)methoxy]-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]phenanthrene
  • 3-cibe
  • cholest-5-ene, 3-((3-iodophenyl)methoxy)-, (3beta)-
  • cholesteryl-3-iodobenzyl ether
CAS Number(s)
  • 130504-76-6
InChIKey ZNFYQYCCNLHBML-BNFFSTEWSA-N
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