C64H118O35 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BLTU
FormulaC64H118O35
IUPAC InChI Key
IBTMXTDKNMPIGE-XLFBNKDWSA-N
IUPAC InChI
InChI=1S/C64H118O35/c65-5-6-71-7-8-72-9-10-73-11-12-74-13-14-75-15-16-76-17-18-77-19-22-80-26-29-83-32-35-86-38-41-89-44-47-92-50-53-95-56-59-98-63(69)3-4-64(70)99-60-57-96-54-51-93-48-45-90-42-39-87-36-33-84-30-27-81-24-21-78-20-23-79-25-28-82-31-34-85-37-40-88-43-46-91-49-52-94-55-58-97-62(68)2-1-61(66)67/h1-4,65H,5-60H2,(H,66,67)/b2-1+,4-3-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C\C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O
Number of atoms217
Net Charge0
Forcefieldmultiple
Molecule ID545850
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 Time1:55:07 (hh:mm:ss)

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