(12β)-3,12-Dihydroxy-9,10-Secoandrosta-1,3,5(10)-Triene-9,17-Dione

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Properties Simple | Detailed

Formula C19H24O4
IUPAC Name (3as,4s,7r,7ar)-7-hydroxy-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
Molecular Mass 316.391 g·mol−1
Heat of Formation -749.2 ± 16.7 kJ·mol−1
Dipole Moment 2.88 ± 1.08 D
Volume 388.68 Å 3
Surface Area 322.44 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (3as,4s,7r,7ar)-7-hydroxy-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
  • (3as,4s,7r,7ar)-7-hydroxy-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-quinone
  • (3as,4s,7r,7ar)-7-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
  • 12-hydroxysecophenol
  • 1h-indene-1,5(4h)-dione, hexahydro-7-hydroxy-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-, (3as-(3aalpha,4alpha,7beta,7abeta))-
  • 3,12-dihydroxy-9(10)-secoandrosta-1,3,5(10)-triene-9,17-dione
  • 3,12-dsatd
  • hexahydro-7-hydroxy-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-1h-indene-1,5(4h)-dione (3as-(3aalpha,4alpha,7beta,7abeta))-
CAS Number(s)
  • 79683-94-6
InChIKey SCRZLRQVKYXYFZ-SAKMYQHLSA-N
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