Dihydroergocristine

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Formula C35H41N5O5
IUPAC Name (6ar,7r,9r,10ar)-n-[(1s,2s,4r,7s)-7-benzyl-2-hydroxy-4-isopropyl-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 611.731 g·mol−1
Heat of Formation -665.6 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 731.04 Å 3
Surface Area 551.07 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • 9,10-dihydroergocristine
  • bpbio1_000380
  • dihydroergocristin
  • ergocristine, 9,10-dihydro-
  • erotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-
CAS Number(s)
  • 11024-29-6
  • 17479-19-5
  • 26913-93-9
InChIKey DEQITUUQPICUMR-HJPBWRTMSA-N
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