(5α,5'α)-12'-Hydroxy-5'-Isobutyl-2'-Methyl-3',6',18-Trioxoergotaman

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Properties Simple | Detailed

Formula C23H39N5O5
IUPAC Name (5alpha,5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman
Molecular Mass 465.586 g·mol−1
Heat of Formation -762.2 ± 16.7 kJ·mol−1
Dipole Moment 10.34 ± 1.08 D
Volume 645.6 Å 3
Surface Area 505.86 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • (5'alpha,8alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,8alpha)-
CAS Number(s)
  • 596-88-3
InChIKey NESVMZOPWPCFAU-UGTZLQJCSA-N
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