Tacalcitol

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Properties Simple | Detailed

Formula C27H44O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,4r)-4-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 416.636 g·mol−1
Heat of Formation -726.7 ± 16.7 kJ·mol−1
Dipole Moment 0.57 ± 1.08 D
Volume 567.09 Å 3
Surface Area 455.65 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-(5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta,24-triol
  • (1-alpha,3-beta,5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-1,3,24-triol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,4r)-4-hydroxy-1,5-dimethyl-hexyl]-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,4r)-4-hydroxy-1,5-dimethylhexyl]-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,5r)-5-hydroxy-6-methyl-heptan-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,5r)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (24r)-1alpha,24-dihydroxyvitamin d_3 / (24r)-1alpha,24-dihydroxycholecalciferol
  • (5z,7e)-(1s,3r,24r)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol
  • 1,24(r)-dihydroxyvitamin d3
  • 1alpha,24(r)-dihydroxyvitamin d3
  • 9,10-secocholesta-5,7,10(19)-triene-1,3,24-triol, (1-alpha,3-beta,5z,7e,24r)-
  • bonalfa
  • pri 2191
  • pri-2191
  • tv-02
  • tv-02hs
  • vellutan
CAS Number(s)
  • 131801-95-1
  • 57333-96-7
InChIKey BJYLYJCXYAMOFT-RSFVBTMBSA-N
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