(3S,5Z,7E,17α)-3,25-Dihydroxy-9,10-Secoergosta-5,7,10-Trien-1-One

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Properties Simple | Detailed

Formula C28H44O3
IUPAC Name (3z,5s)-3-[(2e)-2-[(1s,3as,7ar)-1-[(1r,4s)-5-hydroxy-1,4,5-trimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylene-cyclohexanone
Molecular Mass 428.647 g·mol−1
Heat of Formation -707.8 ± 16.7 kJ·mol−1
Dipole Moment 3.24 ± 1.08 D
Volume 578.15 Å 3
Surface Area 465.72 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (3z,5s)-3-[(2e)-2-[(1s,3as,7ar)-1-[(1r,4s)-5-hydroxy-1,4,5-trimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylene-cyclohexan-1-one
  • (3z,5s)-3-[(2e)-2-[(1s,3as,7ar)-1-[(1r,4s)-5-hydroxy-1,4,5-trimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylene-1-cyclohexanone
  • (3z,5s)-3-[(2e)-2-[(1s,3as,7ar)-1-[(2r,5s)-6-hydroxy-5,6-dimethyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidene-cyclohexan-1-one
  • (3z,5s)-3-[(2e)-2-[(1s,3as,7ar)-1-[(2r,5s)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexan-1-one
  • 1-ceto-24-methyl-calcifediol
  • 1-keto-24-methyl-25-hydroxycholecalciferol
  • 1-keto-24-methylcalcifediol
  • 9,10-secoergosta-5,7,10(19)-trien-1-one, 3,25-dihydroxy-, (3beta,5z,7e)-
  • carcinomedin
CAS Number(s)
  • 108387-51-5
InChIKey VJDIEVNLNBFADS-BGNSBDTKSA-N
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