C40H79NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BUL7
FormulaC40H79NO2
IUPAC InChI Key
OOWWAQZHVXAWHT-RKEGLKEYSA-N
IUPAC InChI
InChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41-39(38-42)40(43)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,34,36,39-43H,3-16,19-33,35,37-38H2,1-2H3/b18-17-,36-34+/t39-,40+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCC/C=C/[C@@H]([C@H](NCCCCCCCCCCCC/C=C\CCCCCCCC)CO)O
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID2051444
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:10:26 (hh:mm:ss)

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