(1R,3S,5Z,7E,17α,22E,24Xi)-24-Methyl-9,10-Secoergosta-5,7,10,22-Tetraene-1,3,25-Triol

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Formula C29H44O3
IUPAC Name (3z)-3-[(2e)-2-[(1s,3as,7ar)-1-[(e,1r)-5-hydroxy-1,4,4,5-tetramethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylene-5-oxo-hexanal
Molecular Mass 440.658 g·mol−1
Heat of Formation -685.2 ± 16.7 kJ·mol−1
Dipole Moment 3.36 ± 1.08 D
Volume 602.62 Å 3
Surface Area 475.99 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 3.02 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,5z)-5-[(2e)-2-[(1s,3as,7ar)-1-[(e,1r)-5-hydroxy-1,4,4,5-tetramethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1s,3r,5z)-5-[(2e)-2-[(1s,3as,7ar)-1-[(e,1r)-5-hydroxy-1,4,4,5-tetramethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1s,3r,5z)-5-[(2e)-2-[(1s,3as,7ar)-1-[(e,2r)-6-hydroxy-5,5,6-trimethyl-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
  • (1s,3r,5z)-5-[(2e)-2-[(1s,3as,7ar)-1-[(e,2r)-6-hydroxy-5,5,6-trimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • 1,25-dihydroxy-24,24-dimethyl-22-dehydrovitamin d3
  • doh-dm-d3
CAS Number(s)
  • 104211-73-6
InChIKey GCSPQHJHCMOZGJ-XDTVPYGMSA-N
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