C64H124O26 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FLIX
FormulaC64H124O26
IUPAC InChI Key
BZYMEJBMINARCZ-PLCNKOPDSA-N
IUPAC InChI
InChI=1S/C64H124O26/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-62(68)88-56-52-83-46-42-78-37-36-75-38-39-80-48-49-85-58-60(86-54-50-81-44-40-76-33-30-72-27-24-69-21-18-65)64-63(89-57-53-84-47-43-79-35-32-74-29-26-71-23-20-67)61(59-90-64)87-55-51-82-45-41-77-34-31-73-28-25-70-22-19-66/h9-10,60-61,63-67H,2-8,11-59H2,1H3/b10-9+/t60-,61-,63+,64-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCO[C@@H]([C@H]1OC[C@H]([C@@H]1OCCOCCOCCOCCOCCO)OCCOCCOCCOCCOCCO)COCCOCCOCCOCCOCCOC(=O)CCCCCCC/C=C/CCCCCCCC
Number of atoms214
Net Charge0
Forcefieldmultiple
Molecule ID431893
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:34:09 (hh:mm:ss)

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