Calicoferol B

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Formula C27H44O3
IUPAC Name (1r,2s,3as,4s,5r,7as)-1-[(1r)-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2,5-diol
Molecular Mass 416.636 g·mol−1
Heat of Formation -822.1 ± 16.7 kJ·mol−1
Dipole Moment 3.25 ± 1.08 D
Volume 565.4 Å 3
Surface Area 455.04 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s,3as,4s,5r,7as)-1-[(1r)-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2,5-diol
  • (1r,2s,3as,4s,5r,7as)-1-[(1r)-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2,5-diol
  • (1r,2s,3as,4s,5r,7as)-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-2,5-diol
  • (1r,2s,3as,4s,5r,7as)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-2,5-diol
InChIKey XXLLTYLTCDARFZ-OHSNSYSLSA-N
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