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

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Properties Simple | Detailed

Formula C28H44O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4s)-4-hydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 428.647 g·mol−1
Heat of Formation -655.7 ± 16.7 kJ·mol−1
Dipole Moment 2.78 ± 1.08 D
Volume 587.86 Å 3
Surface Area 463.97 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy 0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4s)-4-hydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-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)-1-[(e,1r,4s)-4-hydroxy-1,4,5-trimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r,5s)-5-hydroxy-5,6-dimethyl-hept-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-hydroxy-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
  • (24s)-1alpha,24-dihydroxyvitamin d2 / (24s)-1alpha,24-dihydroxyergocalciferol
  • (5z,7e,22e)-(1s,3r,24s)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24-triol
  • lmst03010062
InChIKey ODZFJAXAEXQSKL-WRJREGAQSA-N
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