Calicoferol E

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Properties Simple | Detailed

Formula C27H42O2
IUPAC Name (1r,3as,4s,7ar)-1-[(1r)-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-one
Molecular Mass 398.621 g·mol−1
Heat of Formation -604.5 ± 16.7 kJ·mol−1
Dipole Moment 4.46 ± 1.08 D
Volume 549.05 Å 3
Surface Area 439.91 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3as,4s,7ar)-1-[(1r)-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-one
  • (1r,3as,4s,7ar)-1-[(1r)-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-one
  • (1r,3as,4s,7ar)-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1h-inden-5-one
  • (1r,3as,4s,7ar)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1h-inden-5-one
  • (8s)-3-hydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one
  • lmst03020157
InChIKey OZROZYIBIZOAQQ-DLBXBJKMSA-N
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