(5'α,10α)-12'-Hydroxy-5'-Isopropyl-2'-Methyl-3',6',18-Trioxo-9,10-Dihydroergotaman

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Formula C29H37N5O5
IUPAC Name (6ar,9r,10ar)-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,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide
Molecular Mass 535.635 g·mol−1
Heat of Formation -769.9 ± 16.7 kJ·mol−1
Dipole Moment 6.35 ± 1.08 D
Volume 634.13 Å 3
Surface Area 490.07 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy 3.00 ± eV
Point Group Symmetry C1
Synonyms
  • (5'alpha)-9,10-dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)ergotaman-3',6',18-trione
  • dihydroergovaline
CAS Number(s)
  • 3036-37-1
InChIKey NQRDVLDEYJYWQR-SZGCSELGSA-N
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