Brucein A

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Properties Simple | Detailed

Formula C22H14O11
IUPAC Name brucein a
Molecular Mass 454.340 g·mol−1
Heat of Formation -1990.5 ± 16.7 kJ·mol−1
Dipole Moment 7.23 ± 1.08 D
Volume 575.35 Å 3
Surface Area 434.86 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy 2.75 ± eV
Point Group Symmetry C1
Synonyms
  • isobruceine a
  • picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
CAS Number(s)
  • 14908-00-0
InChIKey LPZSTPCYWWRQFU-VILODJCFSA-N
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DOI
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Elements H C O