C36H62N8O18 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JZ67
FormulaC36H62N8O18
IUPAC InChI Key
YADGCWPOURDVIC-NUDJMGSPSA-N
IUPAC InChI
InChI=1S/C36H62N8O18/c1-14(30(52)43-20(9-10-23(38)49)33(55)44-19(8-6-7-11-37)32(54)40-15(2)34(56)57)39-31(53)16(3)59-29-25(42-18(5)48)35(58)60-22(13-46)28(29)62-36-24(41-17(4)47)27(51)26(50)21(12-45)61-36/h14-16,19-22,24-29,35-36,45-46,50-51,58H,6-13,37H2,1-5H3,(H2,38,49)(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,52)(H,44,55)(H,56,57)/t14-,15-,16-,19-,20-,21-,22+,24-,25+,26-,27-,28+,29+,35+,36+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](O[C@H]1[C@H](NC(=O)C)[C@@H](O)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C)CCC(=O)N
Number of atoms124
Net Charge0
Forcefieldmultiple
Molecule ID336074
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 Time0:21:58 (hh:mm:ss)

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