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

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Properties Simple | Detailed

Formula C29H46O2
IUPAC Name (1s,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r)-1,4,4,5-tetramethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 426.674 g·mol−1
Heat of Formation -498.4 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 599.29 Å 3
Surface Area 466.71 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 0.02 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r)-1,4,4,5-tetramethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1s,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r)-1,4,4,5-tetramethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1s,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,2r)-5,5,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1s,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,2r)-5,5,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • 1-hydroxy-24,24-dimethyl-22-dehydrovitamin d3
  • oh-dmdh-d3
CAS Number(s)
  • 104211-64-5
InChIKey NIKMORRDAXLLOU-YXJZIJINSA-N
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