(3S,5E,7E,10S,22E)-9,10-Secoergosta-5,7,22-Triene-3,25-Diol

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Properties Simple | Detailed

Formula C28H46O2
IUPAC Name (1s,3e,4s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4s)-5-hydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methyl-cyclohexanol
Molecular Mass 414.664 g·mol−1
Heat of Formation -601.5 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 580.06 Å 3
Surface Area 457.86 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy 0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3e,4s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4s)-5-hydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methyl-cyclohexan-1-ol
  • (1s,3e,4s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r,4s)-5-hydroxy-1,4,5-trimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methyl-1-cyclohexanol
  • (1s,3e,4s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r,5s)-6-hydroxy-5,6-dimethyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methyl-cyclohexan-1-ol
  • (1s,3e,4s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r,5s)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
  • (3beta,5e,7e,10alpha,22e)-9,10-secoergosta-5,7,22-triene-3,25-diol
  • 25-dht(2)
  • 25-hydroxydihydrotachysterol(2)
  • 9,10-secoergosta-5,7,22-triene-3,25-diol, (3beta,5e,7e,10alpha,22e)-
CAS Number(s)
  • 98830-20-7
InChIKey CJYKTRYRFPHSGB-NSPQWHJASA-N
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