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

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Properties Simple | Detailed

Formula C27H44O3
IUPAC Name (2r,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-1,2-diol
Molecular Mass 416.636 g·mol−1
Heat of Formation -740.9 ± 16.7 kJ·mol−1
Dipole Moment 3.68 ± 1.08 D
Volume 567.16 Å 3
Surface Area 459.51 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy 3.19 ± eV
Point Group Symmetry C1
Synonyms
  • (25r)-25,26-dihydroxyvitamin d3 / (25r)-25,26-dihydroxycholecalciferol
  • (2r,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-1,2-diol
  • (2r,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-1,2-diol
  • (2r,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-1,2-diol
  • (2r,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-1,2-diol
  • (5z,7e)-(3s,25r)-9,10-seco-5,7,10(19)-cholestatriene-3,25,26-triol
  • lmst03020275
InChIKey QOWCBCXATJITSI-IBLPRGGXSA-N
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