C28H52O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YIN5
FormulaC28H52O13
IUPAC InChI Key
SGYBNAPSIISFTC-MXSCXNJPSA-N
IUPAC InChI
InChI=1S/C28H52O13/c1-23(24(30)33-4)21-28(3,26(32)35-6)22-27(2,25(31)34-5)7-9-36-11-13-38-15-17-40-19-20-41-18-16-39-14-12-37-10-8-29/h23,29H,7-22H2,1-6H3/t23-,27-,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@H](C(=O)OC)C)C)C
Number of atoms93
Net Charge0
Forcefieldmultiple
Molecule ID302597
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 Time0:08:11 (hh:mm:ss)

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