(3S,11Z)-16-Hydroxy-3-Methyl-1,7-Dioxo-3,4,5,6,7,8,9,10-Octahydro-1H-2-Benzoxacyclotetradecin-14-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C18H22O8S
IUPAC Name [(2z,11s)-15-hydroxy-11-methyl-7,13-dioxo-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraen-17-yl] hydrogen sulfate
Molecular Mass 398.427 g·mol−1
Heat of Formation -1380.8 ± 16.7 kJ·mol−1
Dipole Moment 3.50 ± 1.08 D
Volume 445.25 Å 3
Surface Area 361.72 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-2-benzoxacyclotetradecin-1,7(8h)-dione, 3,4,5,6,9,10-hexahydro-16-hydroxy-3-methyl-14-(sulfooxy)-, (s-(e))-
  • [(4s,12z)-18-hydroxy-2,8-diketo-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-16-yl] hydrogen sulfate
  • [(4s,12z)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-16-yl] hydrogen sulfate
  • zearalenone-4-sulfate
CAS Number(s)
  • 132505-04-5
InChIKey GQAJNGUAQKYPCH-MIBUCLJRSA-N
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