Cnicine

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Properties Simple | Detailed

Formula C20H26O7
IUPAC Name [(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3r)-3,4-dihydroxy-2-methylene-butanoate
Molecular Mass 378.416 g·mol−1
Heat of Formation -1090.3 ± 16.7 kJ·mol−1
Dipole Moment 4.93 ± 1.08 D
Volume 455.51 Å 3
Surface Area 364.12 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3,4-dihydroxy-2-methylenebutanoic acid [(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester
  • 2-[(1r)-1,2-dihydroxyethyl]acrylic acid [(3ar,4s,6e,10z,11ar)-2-keto-6-methyl-3-methylene-10-methylol-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-4-yl] ester
  • [(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3r)-3,4-dihydroxy-2-methylene-butanoate
  • [(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3r)-3,4-dihydroxy-2-methylidene-butanoate
  • [(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3r)-3,4-dihydroxy-2-methylidenebutanoate
  • cnicin
CAS Number(s)
  • 24394-09-0
InChIKey ZTDFZLVUIVPZDU-QGNHJMHWSA-N
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