(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10,16-Tetraen-23-Yne-1,3,25-Triol

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Properties Simple | Detailed

Formula C27H38O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(3as,7as)-1-[(1r)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 410.589 g·mol−1
Heat of Formation -372.5 ± 16.7 kJ·mol−1
Dipole Moment 1.50 ± 1.08 D
Volume 551.8 Å 3
Surface Area 429.76 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy 0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(3as,7as)-1-[(1r)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(3as,7as)-1-[(1r)-5-hydroxy-1,5-dimethylhex-3-ynyl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(3as,7as)-1-[(2r)-6-hydroxy-6-methyl-hept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(3as,7as)-1-[(2r)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (5z,7e)-(1s,3r)-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-1,3,25-triol
  • 1,25(oh)2-16-ene-23-yne-d3
  • 1,25(oh)2-16-ene-23-yne-d3 & cd4
  • 1,25-dihydroxy-16-ene-23-yne-vitamin d3
  • 1,25-dihydroxy-delta(16)-23-yne-vitamin d3
  • 1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
  • 1alpha,25-dihydroxy-16ene, 23yne-vitamin d3
  • 5-{2-[1-((1r)-5-hydroxy-1,5-dimethylhex-3-ynyl)(7as)-7a-methyl(3,5,6,7,3a,7a-hexahydroinden-4-ylidene)]ethylidene}(3s,1r)-4-methylenecyclohexane-1,3-diol
  • 5-{2-[1-((1r)-5-hydroxy-1,5-dimethylhex-3-ynyl)(7as)-7a-methyl(3,5,6,7,3a,7a-hexahydroinden-4-ylidene)]ethylidene}(3s,1r)-4-methylenecyclohexane-1,3-diol & cd4
  • 9,10-secocholesta-5,7,10(19),16-tetraen-23-yne-1,3,25-triol, (1alpha,3beta,5z,7e)-
  • lmst03020096
  • ro 23-7553
  • ro-23-7553
  • vitamin d3 analog
CAS Number(s)
  • 118694-43-2
InChIKey JKFZMIQMKFWJAY-RQJQXFIZSA-N
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