C52H46O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M20I
FormulaC52H46O20
IUPAC InChI Key
DUGDHZMBMZIBPE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C52H46O20/c1-3-24-64-44(54)34-8-10-36(11-9-34)46(56)66-27-28-68-48(58)38-16-18-40(19-17-38)50(60)70-31-32-72-52(62)42-22-20-41(21-23-42)51(61)71-30-29-69-49(59)39-14-12-37(13-15-39)47(57)67-26-25-65-45(55)35-6-4-33(5-7-35)43(53)63-2/h4-23H,3,24-32H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OC
Number of atoms118
Net Charge0
Forcefieldmultiple
Molecule ID2051366
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 (ωB97X/6-31G*) DFT (ωB97X/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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:29:46 (hh:mm:ss)

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