Ergovaline

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Formula C29H35N5O5
IUPAC Name (6ar,7s,9r)-n-[(1s,2s,4r,7s)-2-hydroxy-7-isopropyl-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 533.619 g·mol−1
Heat of Formation -679.0 ± 16.7 kJ·mol−1
Dipole Moment 7.80 ± 1.08 D
Volume 624.24 Å 3
Surface Area 499.72 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy 2.55 ± eV
Point Group Symmetry C1
Synonyms
  • 12'-hydroxy-2'-methyl-5'alpha-(1-methylethyl)-ergotaman-3',6',18-trione
CAS Number(s)
  • 2873-38-3
InChIKey BGHDUTQZGWOQIA-VQSKNWBGSA-N
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