(1S,3R,5Z,7E,23S)-1,3,23,25-Tetrahydroxy-9,10-Secocholesta-5,7,10-Trien-24-One

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Properties Simple | Detailed

Formula C27H40O5
IUPAC Name (3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r,3s)-3,5-dihydroxy-1,5-dimethyl-4-oxo-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-5-oxo-hexanal
Molecular Mass 444.604 g·mol−1
Heat of Formation -1040.9 ± 16.7 kJ·mol−1
Dipole Moment 2.33 ± 1.08 D
Volume 590.59 Å 3
Surface Area 461.74 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy 2.99 ± eV
Point Group Symmetry C1
Synonyms
  • (23s)-1alpha,23,25-trihydroxy-24-oxovitamin d3 / (23s)-1alpha,23,25-trihydroxy-24-oxocholecalciferol
  • (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]-2,4-dihydroxy-2-methyl-heptan-3-one
  • (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]-2,4-dihydroxy-2-methylheptan-3-one
  • (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]-2,4-dihydroxy-2-methyl-heptan-3-one
  • (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]-2,4-dihydroxy-2-methylheptan-3-one
  • (5z,7e)-(1s,3r,23s)-1,3,23,25-tetrahydroxy-9-10-seco-5,7,10(19)-cholestatrien-24-one
InChIKey ARRIBDAUGOLZSJ-LOLJMGAMSA-N
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