C45H74NO8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K8K4
FormulaC45H74NO8P
IUPAC InChI Key
NGJQFMGOVYFQLO-PPBJBQABSA-N
IUPAC InChI
InChI=1S/C45H75NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,43H,3-10,15-16,21-22,27-28,33-42H2,1-2,46H3,(H,49,50)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[NH3])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Number of atoms129
Net Charge0
Forcefieldmultiple
Molecule ID598099
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:17:13 (hh:mm:ss)

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