C46H82O19 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F59N
FormulaC46H82O19
IUPAC InChI Key
RBCNUANJMHZJLW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C46H82O19/c47-25-13-1-7-19-39(53)60-33-45(34-61-40(54)20-8-2-14-26-48,35-62-41(55)21-9-3-15-27-49)31-59-32-46(36-63-42(56)22-10-4-16-28-50,37-64-43(57)23-11-5-17-29-51)38-65-44(58)24-12-6-18-30-52/h47-52H,1-38H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCCC(=O)OCC(COC(=O)CCCCCO)(COC(=O)CCCCCO)COCC(COC(=O)CCCCCO)(COC(=O)CCCCCO)COC(=O)CCCCCO
Number of atoms147
Net Charge0
Forcefieldmultiple
Molecule ID302591
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:08:08 (hh:mm:ss)

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