(1S,3R,6Z,20R)-9,10-Secocholesta-5(10),6,8-Triene-1,3-Diyl Diacetate

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Formula C31H48O4
IUPAC Name [(1r,5s)-3-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-5-acetoxy-4-methyl-cyclohex-3-en-1-yl] acetate
Molecular Mass 484.710 g·mol−1
Heat of Formation -964.8 ± 16.7 kJ·mol−1
Dipole Moment 1.44 ± 1.08 D
Volume 657.35 Å 3
Surface Area 522.74 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,5r)-3-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-5-acetoxy-2-methyl-1-cyclohex-2-enyl] acetate
  • [(1s,5r)-3-[(z)-2-[(1r,3ar,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-2-methyl-1-cyclohex-2-enyl] acetate
  • [(1s,5r)-3-[(z)-2-[(1r,3ar,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-2-methyl-1-cyclohex-2-enyl] ethanoate
  • acetic acid [(1s,5r)-3-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-5-acetoxy-2-methyl-1-cyclohex-2-enyl] ester
InChIKey YLYNCPGDKZTDMI-OSGXNWEKSA-N
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