C38H54O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_O1U
FormulaC38H54O6
IUPAC InChI Key
YTKRAJQUUOVFLK-RFZTVRQESA-N
IUPAC InChI
InChI=1S/C38H54O6/c1-3-5-7-9-10-11-12-13-15-16-21-33(39)30-38(44-37(42)23-17-14-8-6-4-2)43-36-22-19-18-20-31(28-36)24-25-32-26-34(40)29-35(41)27-32/h7,9,18,20,22,24-29,38,40-41H,3-6,8,10-17,19,21,23,30H2,1-2H3/b9-7+,25-24+/t38-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)O[C@@H](OC1=CCC=CC(=C1)/C=C/c1cc(O)cc(c1)O)CC(=O)CCCCCCC/C=C/CCC
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID7842
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:40:09 (hh:mm:ss)

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