Calcipotriol

Molecule SVG Image

Properties Simple | Detailed

Formula C27H40O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4s)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 412.605 g·mol−1
Heat of Formation -481.4 ± 16.7 kJ·mol−1
Dipole Moment 2.51 ± 1.08 D
Volume 553.49 Å 3
Surface Area 450.96 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy 0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4s)-4-cyclopropyl-4-hydroxy-1-methyl-but-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-cyclopropyl-4-hydroxy-1-methylbut-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-cyclopropyl-5-hydroxy-pent-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-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (1s,5z,7z,17alpha,22e)-24-cyclopropyl-9,10-secochola-5,7,10,22-tetraene-1,3,24-triol
  • (22e)-(24s)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin d3 / (22e)-(24s)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrocholecalciferol / calcipotriol
  • (5z,7e,22e)-(1s,3r,24s)-26,27-cyclo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol
  • 1-alpha,24s-(oh)2-22-ene-26,27-dehydrovitamin d3
  • bms-181161
  • daivonex
  • divonex
  • lmst03020106
  • mc-903
  • mc9
  • psorcutan
InChIKey LWQQLNNNIPYSNX-UROSTWAQSA-N
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