C37H68O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E5YV
FormulaC37H68O5
IUPAC InChI Key
SVXWJFFKLMLOHO-ONWQVLJASA-N
IUPAC InChI
InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11+,18-17+/t35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)CO
Number of atoms110
Net Charge0
Forcefieldmultiple
Molecule ID606763
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 Time0:07:57 (hh:mm:ss)

Similar compounds (1-1 of 1)

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