C84H162N3O19P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)R2LC
FormulaC84H162N3O19P
IUPAC InChI Key
XBLNMLYCVYXRFS-QYJUYDRFSA-N
IUPAC InChI
InChI=1S/C84H162N3O19P/c1-5-9-13-17-21-25-29-32-33-36-40-44-48-52-56-60-75(93)102-70(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-74(92)86-77-81(97)79(95)71(66-88)103-83(77)100-67-72-80(96)82(105-76(94)64-69(90)58-54-50-46-41-37-28-24-20-16-12-8-4)78(84(104-72)106-107(98,99)101-62-61-85)87-73(91)63-68(89)57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h68-72,77-84,88-90,95-97H,5-67H2,1-4,85H3,(H,86,92)(H,87,91)/t68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O[P@@](=O)(OCC[NH3])O)[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CCCCCCCCCCCCCCC
Number of atoms269
Net Charge0
Forcefieldmultiple
Molecule ID248531
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) >500 500 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2:07:10 (hh:mm:ss)

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