C45H63NO13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FNM2
FormulaC45H63NO13
IUPAC InChI Key
PMOPYTZTUUZPII-WBCKFURZSA-N
IUPAC InChI
InChI=1S/C45H63NO13/c1-45(2,3)59-36-15-13-35(14-16-36)33-42(46-44(48)58-34-41-39-11-7-5-9-37(39)38-10-6-8-12-40(38)41)43(47)57-32-31-56-30-29-55-28-27-54-26-25-53-24-23-52-22-21-51-20-19-50-18-17-49-4/h5-16,41-42H,17-34H2,1-4H3,(H,46,48)/t42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[C@H](Cc1ccc(cc1)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID1273256
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:02 (hh:mm:ss)

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