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

Molecule SVG Image

Properties Simple | Detailed

Formula C27H44O4
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,5s)-5,6-dihydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 432.636 g·mol−1
Heat of Formation -907.0 ± 16.7 kJ·mol−1
Dipole Moment 0.91 ± 1.08 D
Volume 584.39 Å 3
Surface Area 465.12 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.02 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,5s)-5,6-dihydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,5s)-5,6-dihydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,6s)-6,7-dihydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,6s)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (25s)-1alpha,25,26-trihydroxyvitamin d_3 / (25s)-1alpha,25s,26-trihydroxycholecalciferol
  • (5z,7e)-(1s,3r,25s)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25,26-tetrol
  • lmst03020296
InChIKey LUMQIGNPUDCMLN-SEZLTJOTSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O