(1S,3R,5Z,7E,22E,24S)-9,10-Secoergosta-5,7,10,22-Tetraene-1,3-Diol

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Properties Simple | Detailed

Formula C28H44O2
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r,4s)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 412.648 g·mol−1
Heat of Formation -489.0 ± 16.7 kJ·mol−1
Dipole Moment 1.26 ± 1.08 D
Volume 568.1 Å 3
Surface Area 448.87 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 0.26 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r,5s)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r,5s)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r,4s)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r,4s)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
InChIKey HKXBNHCUPKIYDM-MIOKCKKRSA-N
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