C60H102O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3FKD
FormulaC60H102O21
IUPAC InChI Key
XWWNJFMOFJRAOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C60H102O21/c61-41-21-1-12-32-52(64)74-43-23-3-14-34-54(66)76-45-25-5-16-36-56(68)78-47-27-7-18-38-58(70)80-49-29-9-20-40-60(72)81-50-30-10-19-39-59(71)79-48-28-8-17-37-57(69)77-46-26-6-15-35-55(67)75-44-24-4-13-33-53(65)73-42-22-2-11-31-51(62)63/h61H,1-50H2,(H,62,63)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)O
Number of atoms183
Net Charge0
Forcefieldmultiple
Molecule ID299011
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 Time0:07:49 (hh:mm:ss)

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