C40H34O17 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)26D1
FormulaC40H34O17
IUPAC InChI Key
KXFLPOHHHVBAOO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H34O17/c41-17-18-51-34(44)27-5-7-28(8-6-27)36(46)54-21-22-55-38(48)31-13-15-32(16-14-31)40(50)57-24-23-56-39(49)30-11-9-29(10-12-30)37(47)53-20-19-52-35(45)26-3-1-25(2-4-26)33(42)43/h1-16,41H,17-24H2,(H,42,43)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O
Number of atoms91
Net Charge0
Forcefieldmultiple
Molecule ID27339
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 Time0:14:16 (hh:mm:ss)

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