(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,5r)-3-[(2e)-2-[(1r,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 -717.1 ± 16.7 kJ·mol−1
Dipole Moment 4.00 ± 1.08 D
Volume 581.63 Å 3
Surface Area 462.62 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 2.77 ± eV
Point Group Symmetry C1
Synonyms
  • (3z,5r)-3-[(2e)-2-[(1r,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,5r)-3-[(2e)-2-[(1r,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,5r)-3-[(2e)-2-[(1r,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,5r)-3-[(2e)-2-[(1r,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
InChIKey VJDIEVNLNBFADS-CAPURZJFSA-N
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