C41H49N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PJO3
FormulaC41H49N3O7S
IUPAC InChI Key
NBGVAFWDJRXHLN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C41H49N3O7S/c1-44(2)38-17-9-16-37-36(38)15-10-18-41(37)52(45,46)43-22-24-48-26-28-49-27-25-47-23-21-42-30-35-19-20-39(50-31-33-11-5-3-6-12-33)40(29-35)51-32-34-13-7-4-8-14-34/h3-20,29,42-43H,21-28,30-32H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(c1cccc2c1cccc2S(=O)(=O)NCCOCCOCCOCCNCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)C
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID2022413
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:04:07 (hh:mm:ss)

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