(1R,3S,5Z)-5-{(2E)-2-[(1R,3As,8As)-1-[(2R)-6-Hydroxy-6-Methyl-2-Heptanyl]-8A-Methyloctahydro-5(1H)-Azulenylidene]Ethylidene}-4-Methylene-1,3-Cyclohexanediol

Molecule SVG Image

Properties Simple | Detailed

Formula C28H46O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,8as)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-8a-methyl-1,2,3,3a,4,6,7,8-octahydroazulen-5-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 430.663 g·mol−1
Heat of Formation -780.7 ± 16.7 kJ·mol−1
Dipole Moment 3.82 ± 1.08 D
Volume 584.96 Å 3
Surface Area 462.86 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,8as)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-8a-methyl-1,2,3,3a,4,6,7,8-octahydroazulen-5-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,8as)-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-8a-methyl-1,2,3,3a,4,6,7,8-octahydroazulen-5-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,8as)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-8a-methyl-1,2,3,3a,4,6,7,8-octahydroazulen-5-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,8as)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-8a-methyl-1,2,3,3a,4,6,7,8-octahydroazulen-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (5z,7e)-(1s,3r)-8(14)a-homo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
  • (5z,7e)-(1s,3r)-8(14a)-homo-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol
  • 1alpha,25-dihydroxy-8(14)a-homovitamin d3 / 1alpha,25-dihydroxy-8(14)a-homocholecalciferol
  • 8(14)a-homocalcitriol
  • c(14a)-home-9,10-secocholesta-5,7,10(19)-triene-1,3,24-triol, (1alpha,3beta,5z,7e)-
  • lmst03020347
  • zk 150123
CAS Number(s)
  • 145459-22-9
InChIKey WGTOPFVLLJBMFZ-QXTVKLKRSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O