C40H76O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MK68
FormulaC40H76O14
IUPAC InChI Key
TYMVNPPFOOOABM-NIMPQZEHSA-N
IUPAC InChI
InChI=1S/C40H76O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(44)52-32-28-48-24-25-49-34-36(50-30-26-45-21-18-41)40-39(53-33-29-47-23-20-43)37(35-54-40)51-31-27-46-22-19-42/h9-10,36-37,39-43H,2-8,11-35H2,1H3/b10-9+/t36-,37-,39-,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCOC[C@H]([C@H]1OC[C@H]([C@H]1OCCOCCO)OCCOCCO)OCCOCCO
Number of atoms130
Net Charge0
Forcefieldmultiple
Molecule ID363331
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 Time0:20:08 (hh:mm:ss)

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