C46H82O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AQRZ
FormulaC46H82O13
IUPAC InChI Key
BEIPLRFSTSTSAF-DFWTWJTNSA-N
IUPAC InChI
InChI=1S/C46H82O13/c1-7-44(16-10-11-17-44)57-39(48)38(4)36-43(6,41(50)59-46(9-3)20-14-15-21-46)37-42(5,40(49)58-45(8-2)18-12-13-19-45)22-24-51-26-28-53-30-32-55-34-35-56-33-31-54-29-27-52-25-23-47/h38,47H,7-37H2,1-6H3/t38-,42-,43+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@@H](C(=O)OC1(CC)CCCC1)C)C)C
Number of atoms141
Net Charge0
Forcefieldmultiple
Molecule ID302603
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 Time0:10:44 (hh:mm:ss)

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