C51H60O3S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4Z9J
FormulaC51H60O3S3
IUPAC InChI Key
WPKHQBUWJALXRD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C51H60O3S3/c1-4-7-9-22-56-25-12-15-34-20-21-36(30-49(53)54)42-28-37-29-46-45-27-35(16-13-24-55-6-3)39(19-14-26-57-23-10-8-5-2)40-17-11-18-41(50(40)45)47-31-38(52)32-48(51(46)47)44(37)33-43(34)42/h11,17-18,20-21,27-29,31-33,52H,4-10,12-16,19,22-26,30H2,1-3H3,(H,53,54)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCSCCCc1ccc(c2c1cc1c(c2)cc2c3c1cc(O)cc3c1c3c2cc(CCCSCC)c(c3ccc1)CCCSCCCCC)CC(=O)O
Number of atoms117
Net Charge0
Forcefieldmultiple
Molecule ID302662
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 Time0:16:08 (hh:mm:ss)

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