(3S,5Z,7E,23R,25S)-3,25-Dihydroxy-23,26-Epoxy-9,10-Secocholesta-5,7,10-Trien-26-One

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Properties Simple | Detailed

Formula C27H40O4
IUPAC Name (3s,5r)-5-[(2r)-2-[(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]propyl]-3-hydroxy-3-methyl-tetrahydrofuran-2-one
Molecular Mass 428.604 g·mol−1
Heat of Formation -824.0 ± 16.7 kJ·mol−1
Dipole Moment 5.63 ± 1.08 D
Volume 556.54 Å 3
Surface Area 442.07 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (23r,25s)-25-hydroxyvitamin d3 26,23-lactone / (23r,25s)-25-hydroxycholecalciferol 26,23-lactone
  • (3s,5r)-5-[(2r)-2-[(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]propyl]-3-hydroxy-3-methyl-tetrahydrofuran-2-one
  • (3s,5r)-5-[(2r)-2-[(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]propyl]-3-hydroxy-3-methyl-2-tetrahydrofuranone
  • (3s,5r)-5-[(2r)-2-[(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]propyl]-3-hydroxy-3-methyl-oxolan-2-one
  • (3s,5r)-5-[(2r)-2-[(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]propyl]-3-hydroxy-3-methyloxolan-2-one
  • (5z,7e)-(3s,23r,25s)-3,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrieno-26,23-lactone
  • lmst03020117
InChIKey IJNDMZIDDKVXHR-HIPAYCOGSA-N
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