C52H103NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G2RD
FormulaC52H103NO3
IUPAC InChI Key
JKNWRZIEJFHUHN-LUUSUAITSA-N
IUPAC InChI
InChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,50-51,54-55H,3-42,44,46-49H2,1-2H3,(H,53,56)/b45-43+/t50-,51+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCCCCC/C=C/C[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO)O
Number of atoms159
Net Charge0
Forcefieldmultiple
Molecule ID604546
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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Data

Current Processing StateCompleted
Total Processing Time0:23:09 (hh:mm:ss)

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