Ergocornine

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Properties Simple | Detailed

Formula C31H39N5O5
IUPAC Name ergocornine
Molecular Mass 561.672 g·mol−1
Heat of Formation -729.2 ± 16.7 kJ·mol−1
Dipole Moment 7.64 ± 1.08 D
Volume 665.78 Å 3
Surface Area 516.67 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy 2.54 ± eV
Point Group Symmetry C1
Synonyms
  • 12'-hydroxy-2',5'-alpha-bis(1-methylethyl)ergotaman-3',6',18-trione
  • biomol-nt_000006
  • bpbio1_001133
  • ergocornin
  • ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'-alpha)-
CAS Number(s)
  • 564-36-3
InChIKey UJYGDMFEEDNVBF-OGGGUQDZSA-N
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