11-Oxoaerothionin

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Properties Simple | Detailed

Formula C24H24Br4N4O9
IUPAC Name (5r,6s)-7,9-dibromo-n-[4-[[(5s,6r)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-oxo-butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Molecular Mass 832.085 g·mol−1
Heat of Formation -810.3 ± 16.7 kJ·mol−1
Dipole Moment 4.71 ± 1.08 D
Volume 712.4 Å 3
Surface Area 523.4 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6s)-7,9-dibromo-n-[4-[[(5s,6r)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-trien-3-yl]carbonylamino]-3-oxo-butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
  • (5r,6s)-7,9-dibromo-n-[4-[[(5s,6r)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-keto-butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
  • (5r,6s)-7,9-dibromo-n-[4-[[(5s,6r)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-oxo-butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
  • (5r,6s)-7,9-dibromo-n-[4-[[[(5s,6r)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-trien-3-yl]-oxomethyl]amino]-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
InChIKey LPBNXOLVSVGFDX-CDPNLFKUSA-N
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