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

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Formula C30H37N5O5
IUPAC Name (6as,9r)-n-[(1s,2s,4r,7s)-2-hydroxy-7-isobutyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide
Molecular Mass 547.645 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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