2,3-Secocholestane-2,3-Diol, (5β)-

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Properties Simple | Detailed

Formula C27H50O2
IUPAC Name 2-[(3r,3ar,5as,6s,7s,9ar,9bs)-3-[(1r)-1,5-dimethylhexyl]-6-(2-hydroxyethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1h-cyclopenta[a]naphthalen-7-yl]ethanol
Molecular Mass 406.685 g·mol−1
Heat of Formation -785.2 ± 16.7 kJ·mol−1
Dipole Moment 3.22 ± 1.08 D
Volume 573.71 Å 3
Surface Area 457.69 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy 2.84 ± eV
Point Group Symmetry C1
Synonyms
  • 2,3-scd
  • 2,3-secocholestane-2,3-diol
  • 2-[(3r,3ar,5as,6s,7s,9ar,9bs)-3-[(1r)-1,5-dimethylhexyl]-7-(2-hydroxyethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1h-cyclopenta[f]naphthalen-6-yl]ethanol
  • 2-[(3r,3ar,5as,6s,7s,9ar,9bs)-7-(2-hydroxyethyl)-3a,6-dimethyl-3-[(2r)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1h-cyclopenta[f]naphthalen-6-yl]ethanol
CAS Number(s)
  • 14124-56-2
InChIKey MYDRWTVVYQCTQX-CJPSHIORSA-N
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