(3R,5Z,7E,22S)-9,10-Secoergosta-5,7,10-Triene-3,22-Diol

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Properties Simple | Detailed

Formula C28H46O2
IUPAC Name (1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1s,2s,4s)-2-hydroxy-1,4,5-trimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
Molecular Mass 414.664 g·mol−1
Heat of Formation -588.3 ± 16.7 kJ·mol−1
Dipole Moment 1.39 ± 1.08 D
Volume 571.94 Å 3
Surface Area 452.32 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy 0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1s,2s,4s)-2-hydroxy-1,4,5-trimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
  • (1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1s,2s,4s)-2-hydroxy-1,4,5-trimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
  • (1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2s,3s,5s)-3-hydroxy-5,6-dimethyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
  • (1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2s,3s,5s)-3-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
  • (22s)-22,23-dihydro-22-hydroxyergocalciferol(22s)-9,10-secoergosta-5,7,10(19)-triene-3alpha,22-diol
  • 22-hydroxyvitamin d4
  • 9,10-secoergosta-5,7,10(19)-triene-3,22-diol, (3beta,5z,7e,22s)-
CAS Number(s)
  • 51504-03-1
InChIKey XSQPEDUIZLIJNM-YMPPMCSHSA-N
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