C40H77NO11P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X5UD
FormulaC40H77NO11P
IUPAC InChI Key
NIMOZGPLFHCHLS-NQGCHLTMSA-N
IUPAC InChI
InChI=1S/C40H78NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(42)32(31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48)41-34(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,35-40,42,44-48H,3-26,28,30-31H2,1-2H3,(H,41,43)(H,49,50)/b29-27-/t32-,33+,35-,36-,37+,38-,39-,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](/C=C\CCCCCCCCCCCCC)O)CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
Number of atoms130
Net Charge-1
Forcefieldmultiple
Molecule ID698514
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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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 Time0:11:03 (hh:mm:ss)

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