C40H60N2O8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XF5J
FormulaC40H60N2O8S
IUPAC InChI Key
GYZCOPKJZOMWFJ-ZQJGJCMMSA-N
IUPAC InChI
InChI=1S/C40H60N2O8S/c43-37-33-20-16-29(22-35(33)38(44)41-37)49-27-12-6-24(7-13-27)25-8-14-28(15-9-25)50-30-17-21-34-36(23-30)40(46)42(39(34)45)26-10-18-32(19-11-26)51(47,48)31-4-2-1-3-5-31/h24-36H,1-23H2,(H,41,43,44)/t24-,25-,26-,27+,28+,29-,30+,32+,33-,34-,35+,36+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)[C@H]2[C@@H]1C[C@@H](CC2)O[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)O[C@H]1CC[C@@H]2[C@H](C1)C(=O)N(C2=O)[C@@H]1CC[C@@H](CC1)S(=O)(=O)C1CCCCC1
Number of atoms111
Net Charge0
Forcefieldmultiple
Molecule ID342067
Visibility Public
Molecule Tags

Format

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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 Time0:14:03 (hh:mm:ss)

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