(1S,3R,5Z,7E)-1,3,25-Trihydroxy-9,10-Secocholesta-5,7,10-Trien-24-One

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Properties Simple | Detailed

Formula C27H42O4
IUPAC Name (6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-hydroxy-2-methyl-heptan-3-one
Molecular Mass 430.620 g·mol−1
Heat of Formation -867.3 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 573.63 Å 3
Surface Area 456.68 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 2.93 ± eV
Point Group Symmetry C1
Synonyms
  • (1s)-1,25-dihydroxy-24-oxocalciol
  • (5z,7e)-(1s,3r)-1,3,25-trihydroxy-9,10-seco-5,7,10(19)-cholestatrien-24-one
  • (6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-hydroxy-2-methyl-heptan-3-one
  • (6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
  • (6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-hydroxy-2-methyl-heptan-3-one
  • 1alpha,25-dihydroxy-24-oxocholecalciferol
  • 1alpha,25-dihydroxy-24-oxovitamin d3
  • 1alpha,25-dihydroxy-24-oxovitamin d_3 / 1alpha,25-dihydroxy-24-oxocholecalciferol
  • 24-oxo-1alpha,25(oh)2d3
  • 24-oxo-1alpha,25-dihydroxycholecalciferol
  • 24-oxo-1alpha,25-dihydroxyvitamin d3
  • lmst03020186
InChIKey BWFQMABKLLTETH-YGQRWWDYSA-N
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