Dihydroergotamine

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Properties Simple | Detailed

Formula C33H37N5O5
IUPAC Name (6ar,9r,10ar)-n-[(1s,2s,4r,7s)-7-benzyl-2-hydroxy-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 583.677 g·mol−1
Heat of Formation -641.8 ± 16.7 kJ·mol−1
Dipole Moment 4.58 ± 1.08 D
Volume 674.48 Å 3
Surface Area 499.55 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy 2.98 ± eV
Point Group Symmetry C1
Synonyms
  • 9,10-dihydroergotamine
  • dehydroergotamine
  • diidroergotamina [dcit]
  • ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-
  • ergotamine, 9,10-dihydro-
InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N
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