(3S,5Z,7E,23S)-9,10-Secocholesta-5,7,10-Triene-3,23,25-Triol

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Properties Simple | Detailed

Formula C27H44O3
IUPAC Name (4s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methyl-heptane-2,4-diol
Molecular Mass 416.636 g·mol−1
Heat of Formation -767.3 ± 16.7 kJ·mol−1
Dipole Moment 2.58 ± 1.08 D
Volume 561.33 Å 3
Surface Area 442.62 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy 3.30 ± eV
Point Group Symmetry C1
Synonyms
  • (23s)-23,25-dihydroxycalciol
  • (23s)-23,25-dihydroxycholecalciferol
  • (23s)-23,25-dihydroxyvitamin d3
  • (23s)-23,25-dihydroxyvitamin d_3 / (23s)-23,25-dihydroxycholecalciferol
  • (4s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methyl-heptane-2,4-diol
  • (4s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methylheptane-2,4-diol
  • (4s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methyl-heptane-2,4-diol
  • (4s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methylheptane-2,4-diol
  • (5z,7e)-(3s,23s)-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol
  • 23s,25(oh)2d3
  • 23s,25-dihydroxycholecalciferol
  • lmst03020272
InChIKey JVBPQHSRTHJMLM-WTHMTOCBSA-N
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