12'-Hydroxy-2'-Methyl-5'A-(Phenylmethyl)-8A-Ergotaman-3',6',18-Trione

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Properties Simple | Detailed

Formula C33H35N5O5
IUPAC Name 12'-hydroxy-2'-methyl-5'a-(phenylmethyl)-8a-ergotaman-3',6',18-trione
Molecular Mass 581.661 g·mol−1
Heat of Formation -520.7 ± 16.7 kJ·mol−1
Dipole Moment 6.51 ± 1.08 D
Volume 671.99 Å 3
Surface Area 542.03 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy -0.32 ± eV
Point Group Symmetry C1
Synonyms
  • ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,8alpha)-
  • isoergotamine
CAS Number(s)
  • 639-81-6
InChIKey XCGSFFUVFURLIX-BRMNWJGKSA-N
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