C21H35NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G3AA
FormulaC21H35NO3S
IUPAC InChI Key
IDVVSSWJWBAVQW-CVTLHFNRSA-N
IUPAC InChI
InChI=1S/C21H35NO3S/c1-16(2)9-7-8-10-17(3)11-12-18(4)13-14-26-15-20(21(24)25-6)22-19(5)23/h9-10,13,20H,7-8,11-12,14-15H2,1-6H3,(H,22,23)/b17-10+,18-13+/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H](NC(=O)C)CSC/C=C(/CC/C(=C/CCC=C(C)C)/C)\C
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID302834
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:05 (hh:mm:ss)

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