Methyl (3β,22β)-3-Hydroxy-11,29-Dioxo-22,29-Epoxyolean-12-En-27-Oate

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Properties Simple | Detailed

Formula C31H44O6
IUPAC Name methyl (3beta,22beta)-3-hydroxy-11,29-dioxo-22,29-epoxyolean-12-en-27-oate
Molecular Mass 512.677 g·mol−1
Heat of Formation -1243.7 ± 16.7 kJ·mol−1
Dipole Moment 4.77 ± 1.08 D
Volume 618.3 Å 3
Surface Area 433.5 Å 2
HOMO Energy -9.70 ± 0.55 eV
LUMO Energy 2.70 ± eV
Point Group Symmetry C1
Synonyms
  • 3,22-dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid
  • olean-12-ene-27,29-dioic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, methyl ester, (3beta,20alpha,22alpha)-
CAS Number(s)
  • 123914-44-3
InChIKey MKDSBDQLSLPNOQ-YDJDNKAXSA-N
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