(3R,6E,22E)-9,10-Secoergosta-5(10),6,8(14),22-Tetraen-3-Ol

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Properties Simple | Detailed

Formula C28H44O
IUPAC Name (1r)-3-[(e)-2-[(1r,7ar)-7a-methyl-1-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-1,2,3,5,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol
Molecular Mass 396.648 g·mol−1
Heat of Formation -358.3 ± 16.7 kJ·mol−1
Dipole Moment 2.24 ± 1.08 D
Volume 563.58 Å 3
Surface Area 460.09 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy 0.78 ± eV
Point Group Symmetry C1
Synonyms
  • (1r)-3-[(e)-2-[(1r,7ar)-1-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-cyclohex-3-en-1-ol
  • (1r)-3-[(e)-2-[(1r,7ar)-1-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
  • (1r)-3-[(e)-2-[(1r,7ar)-7a-methyl-1-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-1,2,3,5,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-1-cyclohex-3-enol
  • (1r)-3-[(e)-2-[(1r,7ar)-7a-methyl-1-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-1,2,3,5,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol
  • 6e-9,10-secoergosta-5(10),6,8(14),22e-tetraen-3beta-ol
  • isotachysterol
CAS Number(s)
  • 469-06-7
InChIKey WHIQZYTVWTZJNO-XASDQFSZSA-N
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