(1R,3S,6Z)-9,10-Secocholesta-5(10),6,8-Triene-1,3-Diol

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Properties Simple | Detailed

Formula C27H44O2
IUPAC Name (1s,3r)-5-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-4-ene-1,3-diol
Molecular Mass 400.637 g·mol−1
Heat of Formation -540.2 ± 16.7 kJ·mol−1
Dipole Moment 2.60 ± 1.08 D
Volume 549.19 Å 3
Surface Area 431.93 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy 0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r)-5-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-4-ene-1,3-diol
  • (1s,3r)-5-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methylcyclohex-4-ene-1,3-diol
  • (1s,3r)-5-[(z)-2-[(1r,3ar,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-cyclohex-4-ene-1,3-diol
  • (1s,3r)-5-[(z)-2-[(1r,3ar,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
  • 1-hydroxyprevitamin d3
  • 1alpha-hydroxyprevitamin d3
  • 9,10-secocholesta-5(10),6,8-triene-1,3-diol, (1alpha,3beta,6z)-
  • pre-1alpha-hydroxyvitamin d3
CAS Number(s)
  • 41461-13-6
InChIKey IGGKEILCLJZLKQ-XNUWECMXSA-N
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