C24H40O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NYM3
FormulaC24H40O16
IUPAC InChI Key
YCPDQFXWNMQBRT-HKJRMUSSSA-N
IUPAC InChI
InChI=1S/C24H40O16/c25-1-5-33-9-13-37-21(29)17-18(22(30)38-14-10-34-6-2-26)20(24(32)40-16-12-36-8-4-28)19(17)23(31)39-15-11-35-7-3-27/h17-20,25-28H,1-16H2/t17-,18-,19-,20+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOC(=O)[C@@H]1[C@H](C(=O)OCCOCCO)[C@H]([C@@H]1C(=O)OCCOCCO)C(=O)OCCOCCO
Number of atoms80
Net Charge0
Forcefieldmultiple
Molecule ID569045
Visibility Public
Molecule Tags

Format

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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 Time0:07:11 (hh:mm:ss)

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