(5Z,7E,20R)-20-((4-Ethyl-4-Hydroxyhexyl)Oxy)-9,10-Secopregna-5,7,10(19)-Triene-1A,3B-Diol

Molecule SVG Image

Properties Simple | Detailed

Formula C29H46O4
IUPAC Name (z,5e)-5-[(1s,3as,7as)-1-[(1r)-1-(4-hydroxybutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]-2-methylene-3-[[(2r)-oxiran-2-yl]methyl]pent-3-enal; ethylene
Molecular Mass 458.673 g·mol−1
Heat of Formation -925.1 ± 16.7 kJ·mol−1
Dipole Moment 3.49 ± 1.08 D
Volume 623.53 Å 3
Surface Area 500.73 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy 0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1r)-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-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-[(1s,3as,7as)-1-[(1r)-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-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-[(1s,3as,7as)-1-[(1r)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-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-[(1s,3as,7as)-1-[(1r)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (5z,7e)-(1s,3r,20r)-26,27-dimethyl-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
  • (5z,7e,20r)-20-((4-ethyl-4-hydroxyhexyl)oxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol
  • 1,3-cyclohexanediol, 5-((1-(1-((4-ethyl-4-hydroxyhexyl)oxy)ethyl)octahydro-7a-methyl-4h-inden-4-ylidene)ethylidene)-4-methylene-, (1s-(1alpha(s*),3abeta,4e(1s*,3r*,5z),7aalpha))-
  • 1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxa-20-epivitamin d3 / 1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxa-20-epicholecalciferol
  • 1alpha,25-dihydroxyl-20-epi-22-oxa-24,26,27-trihomo vitamin d3
  • 5-(2-{1-[1-(4-ethyl-4-hydroxy-hexyloxy)-ethyl]-7a-methyl-octahydro-inden-4-ylidene}-ethylidene)-4-methylene-cyclohexane-1,3-diol
  • kh 1060
  • kh-1060
  • kh1
  • lexacalcitol
  • lmst03020432
CAS Number(s)
  • 131875-08-6
InChIKey KLZOTDOJMRMLDX-YBBVPDDNSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O