C36H74O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IEBF
FormulaC36H74O18
IUPAC InChI Key
SHCXQUIZZFTDAX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C36H74O18/c1-37-3-5-39-7-9-41-11-13-43-15-17-45-19-21-47-23-25-49-27-29-51-31-33-53-35-36-54-34-32-52-30-28-50-26-24-48-22-20-46-18-16-44-14-12-42-10-8-40-6-4-38-2/h3-36H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
Number of atoms128
Net Charge0
Forcefieldmultiple
Molecule ID763286
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:15:59 (hh:mm:ss)

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