C46H92O10S4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L4U7
FormulaC46H92O10S4
IUPAC InChI Key
DXJLUERTHGNBII-OVBCPKELSA-N
IUPAC InChI
InChI=1S/C46H92O10S4/c47-43(40-58-32-20-16-12-8-4-1-3-7-11-15-19-31-57)35-52-27-23-50-24-28-53-36-44(48)41-59-33-21-17-13-9-5-2-6-10-14-18-22-34-60-42-45(49)37-54-29-25-51-26-30-55-38-46-39-56-46/h43-49,57H,1-42H2/t43-,44-,45-,46+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SCCCCCCCCCCCCCSC[C@@H](COCCOCCOC[C@H](CSCCCCCCCCCCCCCSC[C@@H](COCCOCCOC[C@H]1CO1)O)O)O
Number of atoms152
Net Charge0
Forcefieldmultiple
Molecule ID598073
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 Time0:20:09 (hh:mm:ss)

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