(3S,6Z)-9,10-Secocholesta-5(10),6,8-Trien-3-Ol

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Properties Simple | Detailed

Formula C27H44O
IUPAC Name (1s)-3-[(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-3-en-1-ol
Molecular Mass 384.638 g·mol−1
Heat of Formation -392.9 ± 16.7 kJ·mol−1
Dipole Moment 1.75 ± 1.08 D
Volume 551.49 Å 3
Surface Area 432.99 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy 0.59 ± eV
Point Group Symmetry C1
Synonyms
  • (1s)-3-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-1-cyclohex-3-enol
  • (1s)-3-[(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-3-en-1-ol
  • (1s)-3-[(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-3-en-1-ol
  • (1s)-3-[(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-3-en-1-ol
  • (3beta,6z)-9,10-secocholesta-5(10),6,8-trien-3-ol
  • (6z)-(3s)-9,10-seco-5(10),6,8-cholestatrien-3-ol
  • lmst03020222
  • previtamin d(3)
  • previtamin d_3 / precholecalciferol / (6z)-tacalciol
CAS Number(s)
  • 1173-13-3
InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N
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