C41H88N4O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8KEB
FormulaC41H88N4O16
IUPAC InChI Key
WXSAYYVPWBSZCP-SBCNFXDDSA-N
IUPAC InChI
InChI=1S/C41H92N4O16/c1-38(2,34(54)58-19-15-42(7,8)23-30(46)47)27-40(5,36(56)60-21-17-44(11,12)25-32(50)51)29-41(6,37(57)61-22-18-45(13,14)26-33(52)53)28-39(3,4)35(55)59-20-16-43(9,10)24-31(48)49/h30-37,46-57H,15-29H2,1-14H3/t34-,35+,36-,37-,40+,41-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][C@H](C[N+](CCO[C@@H]([C@](CC([C@H](OCC[N+](C[C@@H](O)[O-])(C)C)O)(C)C)(C[C@@]([C@H](OCC[N+](C[C@@H](O)[O-])(C)C)O)(CC([C@@H](OCC[N+](C[C@H](O)[O-])(C)C)O)(C)C)C)C)O)(C)C)O
Number of atoms149
Net Charge0
Forcefieldmultiple
Molecule ID342360
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 Time0:16:04 (hh:mm:ss)

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