Basic information
- CAS
188112-84-7- Standard SMILES
CCCCCCCCCC1C[C@@H]2CC[C@H]3[C@@H](C(=O)OC(C)CCCCCCC[C@@H]4C[C@@H]5CC[C@H]6C[C@@H](C)N(O)C(=N4)N56)[C@@H](C)N=C(N1)N23- InChIKey
FMRPIQGALIIBOX-QHMCLULKSA-N- Molecular formula
- C39H68N6O3
- Average molar mass
- 669 g/mol
- Monoisotopic mass
- 668.53529005
Overview
Batzelladine G has been reported in Batzella with data available.
Names & identifiers
- Preferred name
- Batzelladine G
- IUPAC
- 9-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
Names & synonyms
Batzelladine G188112-84-78-((2aS,4R,7R,8aS)-6-Hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl)-1-methyloctyl (2aS,3S,4R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate8-[(2aS,4R,7R,8aS)-6-Hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]-1-methyloctyl (2aS,3S,4R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate9-((1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo(6.3.1.04,12)dodec-7-en-6-yl)nonan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo(6.3.1.04,12)dodec-7-ene-5-carboxylate9-((1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo(6.3.1.04,12)dodec-7-en-6-yl)nonan-2-yl (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo(6.3.1.04,12)dodec-7-ene-5-carboxylate9-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate9-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylateRefChem:116669DTXSID10940302[8-[hydroxy(methyl)[?]yl]-1-methyl-octyl] methyl(nonyl)[?]carboxylate9-(6-Hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl)nonan-2-yl 4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
Show more names
9-[(2aS,4R,7R,8aS)-6-Hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]nonan-2-yl (2aS,3S,4R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
Database identifiers
- CAS
188112-84-7- PubChem CID
- 490398
- DTXSID
DTXSID10940302
Properties
Computed structural properties
- XLogP
- 8.6
- Topological polar surface area
- 93 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 19
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,120
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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