(1R,3S,5E)-5-[(2Z)-2-{(1R,3As,7Ar)-1-[(2R,3E,5E)-7-Ethyl-7-Hydroxy-3,5-Nonadien-2-Yl]-7A-Methyloctahydro-4H-Inden-4-Ylidene}Ethylidene]-4-Methylene-1,3-Cyclohexanediol

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Properties Simple | Detailed

Formula C30H46O3
IUPAC Name (1r,3s,5e)-5-[(2z)-2-[(1r,3as,7ar)-1-[(1r,2e,4e)-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 454.684 g·mol−1
Heat of Formation -614.9 ± 16.7 kJ·mol−1
Dipole Moment 3.18 ± 1.08 D
Volume 615.87 Å 3
Surface Area 483.66 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy 3.22 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5e)-5-[(2z)-2-[(1r,3as,7ar)-1-[(1r,2e,4e)-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2z)-2-[(1r,3as,7ar)-1-[(1r,2e,4e)-6-ethyl-6-hydroxy-1-methylocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2z)-2-[(1r,3as,7ar)-1-[(2r,3e,5e)-7-ethyl-7-hydroxy-nona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2z)-2-[(1r,3as,7ar)-1-[(2r,3e,5e)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • 1(s),3(r)-dihydroxy-20(r)-(5'-ethyl-5'-hydroxyhepta-1'(e),3'(e)-dien-1'-yl)-9,10-secopregna-5(z),7(e),10(19)-triene
  • 1,3-cyclohexanediol, 5-((1-(6-ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4h-inden-4-ylidene)ethylidene)-4-methylene-, (1r-(1alpha(1r*,2e,4e),3abeta,4e(1r*,3s*,5z),7aalpha))-
  • 1,3-cyclohexanediol, 5-((2e)-((1r,3as,7ar)-1-((1r,2e,4e)-6-ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4h-inden-4-ylidene)ethylidene)-4-methylene-, (1r,3s,5z)-
  • eb 1089
  • eb-1089
  • seocalcitol
CAS Number(s)
  • 134404-52-7
InChIKey LVLLALCJVJNGQQ-QMWUBLQMSA-N
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