(1S,3R,5Z,7E,22E,24R)-9,10-Secocholesta-5,7,10,22-Tetraene-1,3,24-Triol

Molecule SVG Image

Properties Simple | Detailed

Formula C27H42O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4r)-4-hydroxy-1,5-dimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 414.621 g·mol−1
Heat of Formation -635.3 ± 16.7 kJ·mol−1
Dipole Moment 2.71 ± 1.08 D
Volume 563.87 Å 3
Surface Area 448.6 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy 2.98 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4r)-4-hydroxy-1,5-dimethyl-hex-2-enyl]-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-[(e,1r,4r)-4-hydroxy-1,5-dimethylhex-2-enyl]-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-[(e,2r,5r)-5-hydroxy-6-methyl-hept-3-en-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-[(e,2r,5r)-5-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (22e)-(24r)-1alpha,24-dihydroxy-22,23-didehydrovitamin d_3 / (22e)-(24r)-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol
  • (5z,7e,22e)-(1s,3r,24r)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol
  • lmst03020168
InChIKey UBJWUTCRXGEEAN-VOILRYRGSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O