6-Amino-7-{(2E)-5-[(1R,2S,4Ar,8As)-5-({[(4-Bromo-1H-Pyrrol-2-Yl)Carbonyl]Oxy}Methyl)-1,2,4A-Trimethyl-1,2,3,4,4A,7,8,8A-Octahydro-1-Naphthalenyl]-3-Methyl-2-Penten-1-Yl}-9-Methyl-8,9-Dihydro-7H-Purin-7-Ium

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Properties Simple | Detailed

Formula C31H44BrN6O2+
IUPAC Name [(4as,5r,6s,8ar)-5-[(e)-5-[(7r)-6-amino-9-methyl-7,8-dihydropurin-7-ium-7-yl]-3-methyl-pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1h-pyrrole-2-carboxylate
Molecular Mass 612.624 g·mol−1
Heat of Formation 4285.3 ± 16.7 kJ·mol−1
Dipole Moment 10.50 ± 1.08 D
Volume 612.33 Å 3
Surface Area 530.71 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -2.09 ± eV
Point Group Symmetry C1
Synonyms
  • 4-bromo-1h-pyrrole-2-carboxylic acid [(4as,5r,6s,8ar)-5-[(e)-5-(6-amino-9-methyl-8h-purin-7-ium-7-yl)-3-methyl-pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl ester
  • 4-bromo-1h-pyrrole-2-carboxylic acid [(4as,5r,6s,8ar)-5-[(e)-5-(6-amino-9-methyl-8h-purin-7-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl ester
  • 7h-purinium, 6-amino-7-(5-(5-((((4-bromo-1h-pyrrol-2-yl)carbonyl)oxy)methyl)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a-trimethyl-1-naphthalenyl)-3-methyl-2-pentenyl)-9-methyl-, (1r-(1alpha(e),2beta,4aalpha,8aalpha))-
  • [(4as,5r,6s,8ar)-5-[(e)-5-(6-amino-9-methyl-8h-purin-7-ium-7-yl)-3-methyl-pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1h-pyrrole-2-carboxylate
  • agelasine g
CAS Number(s)
  • 142808-37-5
InChIKey CFXKQCPPCNHNCZ-DAYZJRKYSA-O
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