C31H50N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RUFL
FormulaC31H50N3O7S
IUPAC InChI Key
PTIHMMNPLLWCMP-PFBJBMPXSA-N
IUPAC InChI
InChI=1S/C31H53N3O7S/c1-6-9-16-33-17-18-34(24-33)27(22-26(13-7-2)29(35)32-31(4,5)23-42(37,38)39)21-25(8-3)30(36)41-20-19-40-28-14-11-10-12-15-28/h10-12,14-15,17-18,25-27,37-39H,6-9,13,16,19-24H2,1-5H3,(H,32,35)/t25-,26-,27+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H](C(=O)NC(CS(O)(O)O)(C)C)C[C@@H](N1C=CN(C1)CCCC)C[C@H](C(=O)OCCOc1ccccc1)CC
Number of atoms92
Net Charge1
Forcefieldmultiple
Molecule ID719245
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 Time0:22:08 (hh:mm:ss)

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