(5'β)-5'-[(2S)-2-Butanyl]-12'-Hydroxy-2'-Methyl-3',6',18-Trioxoergotaman

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Properties Simple | Detailed

Formula C23H39N5O5
IUPAC Name (5'beta)-5'-[(2s)-2-butanyl]-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman
Molecular Mass 465.586 g·mol−1
Heat of Formation -702.7 ± 16.7 kJ·mol−1
Dipole Moment 6.08 ± 1.08 D
Volume 642.45 Å 3
Surface Area 513.92 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy 2.59 ± eV
Point Group Symmetry C1
Synonyms
  • beta-ergosine
  • ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(1-methylpropyl)-, (5'-alpha(s))- (9ci)
CAS Number(s)
  • 60192-59-8
InChIKey KJILSMAJKRVRFV-PDHGYQSGSA-N
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