26,27-Dinor-9,10-Secocholesta-5,7,10(19)-Triene-1,3,25-Triol, 25,25-Diethyl-, (1α,3Beta,5Z,7E)-

Molecule SVG Image

Properties Simple | Detailed

Formula C29H48O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-ethyl-5-hydroxy-1-methyl-heptyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 444.690 g·mol−1
Heat of Formation -765.4 ± 16.7 kJ·mol−1
Dipole Moment 1.22 ± 1.08 D
Volume 615.09 Å 3
Surface Area 486.64 Å 2
HOMO Energy -8.42 ± 0.55 eV
LUMO Energy -0.06 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-ethyl-5-hydroxy-1-methyl-heptyl]-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)-5-ethyl-5-hydroxy-1-methylheptyl]-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)-6-ethyl-6-hydroxy-octan-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)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (5z,7e)-(1s,3r)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
  • 1alpha,25-dihydroxy-26,27-dimethylvitamin d3 / 1alpha,25-dihydroxy-26,27-dimethylcholecalciferol
  • lmst03020420
InChIKey SVILWCIGEZESEP-KBNXZVMKSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O