N-[(2R,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]acetamide | C20H39NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2ED
FormulaC20H39NO3
IUPAC InChI Key
BLTCBVOJNNKFKC-KTEGJIGUSA-N
IUPAC InChI
InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1
IUPAC Name
Common NameN-[(2R,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]acetamide
Canonical SMILES (Daylight)
CCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)C)CO)O
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID14393
ChemSpider ID25061200
PDB hetId 2ED
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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Topology History

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 Time0:19:18 (hh:mm:ss)

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