3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-Nonadecaoxanonapentacontane-1,59-diol | C40H82O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XOPO
FormulaC40H82O21
IUPAC InChI Key
ZHMUMDLGQBRJIW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H82O21/c41-1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-37-39-61-40-38-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-42/h41-42H,1-40H2
IUPAC Name
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Common Name3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-Nonadecaoxanonapentacontane-1,59-diol
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Number of atoms143
Net Charge0
Forcefieldmultiple
Molecule ID304068
ChemSpider ID10798905
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:

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 Time1:00:11 (hh:mm:ss)

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