C84H104N6O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_U3X
FormulaC84H104N6O12
IUPAC InChI Key
SSTWEVGDSLUQJX-UMRXOVFLSA-N
IUPAC InChI
InChI=1S/C84H104N6O12/c1-85(2,3)53-69(92)56-88(10,11)50-59-17-16-18-77(43-59)98-72-33-21-64(22-34-72)83(96)65-25-37-74(38-26-65)100-80-46-61(52-90(14,15)58-71(94)55-87(7,8)9)47-81(49-80)102-76-41-29-67(30-42-76)84(97)66-27-39-75(40-28-66)101-79-45-60(51-89(12,13)57-70(93)54-86(4,5)6)44-78(48-79)99-73-35-23-63(24-36-73)82(95)62-19-31-68(91)32-20-62/h16-49,69-71,91-94H,50-58H2,1-15H3/t69-,70-,71-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)C(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)C(=O)c2ccc(cc2)Oc2cc(Oc3ccc(cc3)C(=O)c3ccc(cc3)Oc3cccc(c3)C[N+](C[C@@H](C[N+](C)(C)C)O)(C)C)cc(c2)C[N+](C[C@@H](C[N+](C)(C)C)O)(C)C)cc(c1)C[N+](C[C@@H](C[N+](C)(C)C)O)(C)C
Number of atoms206
Net Charge6
Forcefieldmultiple
Molecule ID15693
Visibility Public
Molecule Tags

Format

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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time1:52:17 (hh:mm:ss)

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