C51H99NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B3UD
FormulaC51H99NO3
IUPAC InChI Key
ONHROVLJZILBES-SWOOQSMESA-N
IUPAC InChI
InChI=1S/C51H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-50(54)49(48-53)52-51(55)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,44,46,49-50,53-54H,3-17,19,21-43,45,47-48H2,1-2H3,(H,52,55)/b20-18+,46-44+/t49-,50-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCCCCC/C=C/[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)CO)O
Number of atoms154
Net Charge0
Forcefieldmultiple
Molecule ID606557
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:17:16 (hh:mm:ss)

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