2-Methyl-A-Ergocryptine

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Properties Simple | Detailed

Formula C33H43N5O5
IUPAC Name (6ar,7r,9r)-n-[(1s,2s,4r,7s)-2-hydroxy-7-isobutyl-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-5,7-dimethyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide
Molecular Mass 589.725 g·mol−1
Heat of Formation -792.3 ± 16.7 kJ·mol−1
Dipole Moment 8.54 ± 1.08 D
Volume 712.01 Å 3
Surface Area 562.09 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry C1
Synonyms
  • 12'-hydroxy-2-methyl-2'-(1-methylethyl)-5'a-(2-methylpropyl)-ergotaman-3',6',18-
  • 2-methyl-alpha-ergocryptine
  • mergocriptine
  • mergocriptinum [latin]
CAS Number(s)
  • 81968-16-3
InChIKey AFFLEALSHYGOOD-NOURLPFCSA-N
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