C47H94O19 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EB1A
FormulaC47H94O19
IUPAC InChI Key
CYAMZYIUAHNTBO-YACUFSJGSA-N
IUPAC InChI
InChI=1S/C47H94O19/c48-15-17-53-19-21-55-23-25-57-27-29-59-31-33-61-35-37-63-39-41-65-43-45-66-44-42-64-40-38-62-36-34-60-32-30-58-28-26-56-24-22-54-20-18-52-16-11-7-6-9-13-46(49)12-8-4-2-1-3-5-10-14-47(50)51/h46,48-49H,1-45H2,(H,50,51)/t46-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC[C@@H](CCCCCCCCCC(=O)O)O
Number of atoms160
Net Charge0
Forcefieldmultiple
Molecule ID1825991
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 Time0:17:42 (hh:mm:ss)

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