[(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-7,8-dihydropurin-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

Base Information

• Chemical Name: [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-7,8-dihydropurin-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
• CAS No.: 142808-37-5
• Molecular Formula: C31H42 Br N6 O2
• Molecular Weight: 612.6235
• Mol file: 142808-37-5.mol

Synonyms:agelasine G

Chemical Property of [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-7,8-dihydropurin-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

Chemical Property:

• Vapor Pressure: 1.98E-21mmHg at 25°C
• Boiling Point: 734.4°Cat760mmHg
• Flash Point: 398°C
• PSA: 101.99000
• Density: g/cm³
• LogP: 6.14670
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 611.27091
• Heavy Atom Count: 40
• Complexity: 991

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2(C(C1(C)CCC(=CC[NH+]3CN(C4=NC=NC(=C43)N)C)C)CCC=C2COC(=O)C5=CC(=CN5)Br)C
• Isomeric SMILES: C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C/C[NH+]3CN(C4=NC=NC(=C43)N)C)/C)CCC=C2COC(=O)C5=CC(=CN5)Br)C