C40H52N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KO6S
FormulaC40H52N2O6
IUPAC InChI Key
ZDOPOWUQJNZZDN-PLLKNVDWSA-N
IUPAC InChI
InChI=1S/C40H53N2O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(43)48-28-22-23-34-30(24-28)29(5-2)31-26-42-35(37(31)41-34)25-33-32(38(42)44)27-47-39(45)40(33,46)6-3/h13-14,22-25,30,46H,4-12,15-21,26-27H2,1-3H3/b14-13+/t30?,40-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC/C=C/CCCCCCCC(=O)OC1=C[C@H]2C(=[N]=C3C(=C2CC)Cn2c3cc3c(c2=O)COC(=O)[C@]3(O)CC)C=C1
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID700004
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:07:08 (hh:mm:ss)

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