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 C31H45BrN6O2+
IUPAC Name [(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 4-bromo-1h-pyrrole-2-carboxylate
Molecular Mass 613.632 g·mol−1
Heat of Formation 7.3 ± 16.7 kJ·mol−1
Dipole Moment 7.66 ± 1.08 D
Volume 711.98 Å 3
Surface Area 555.85 Å 2
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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