C43H55N4O7S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WD9U
FormulaC43H55N4O7S2
IUPAC InChI Key
YMQNHWMKGDUUGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C43H62N4O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-41(48)33-19-29-39(42(31-33)55(49,50)51)47-37-26-24-35(25-27-37)45-38-28-30-40(43(32-38)56(52,53)54)46-36-22-20-34(44)21-23-36/h19-32,45-47,49-54H,2-18,44H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCC(=O)c1ccc(c(c1)S(O)(O)O)Nc1ccc(cc1)Nc1ccc(c(c1)S(O)(O)O)Nc1ccc(cc1)N
Number of atoms111
Net Charge-3
Forcefieldmultiple
Molecule ID23577
Visibility Public
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NMR Parameters

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 Time0:16:45 (hh:mm:ss)

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