(1S,3R,5Z,7E,23S,25R)-9,10-Secocholesta-5,7,10-Triene-1,3,23,25,26-Pentol

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Properties Simple | Detailed

Formula C27H44O5
IUPAC Name (2r,4s,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-methyl-heptane-1,2,4-triol
Molecular Mass 448.635 g·mol−1
Heat of Formation -1104.2 ± 16.7 kJ·mol−1
Dipole Moment 3.83 ± 1.08 D
Volume 591.97 Å 3
Surface Area 465.95 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 2.97 ± eV
Point Group Symmetry C1
Synonyms
  • (23s,25r)-1alpha,23,25,26-tetrahydroxyvitamin d_3 / (23s,25r)-1alpha,23,25,26-tetrahydroxycholecalciferol
  • (2r,4s,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-methyl-heptane-1,2,4-triol
  • (2r,4s,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-methylheptane-1,2,4-triol
  • (2r,4s,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-methyl-heptane-1,2,4-triol
  • (2r,4s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methylheptane-1,2,4-triol
  • (5z,7e)-(1s,3r,23s,25r)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25,26-pentol
  • lmst03020306
InChIKey QDZSTMXTBPCCGE-CJJVECAQSA-N
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