C77H145O17P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)RWDY
FormulaC77H145O17P2
IUPAC InChI Key
FKADSAGUXQOHEX-UCIASGKASA-N
IUPAC InChI
InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h34,36,38,43,71-73,78H,5-33,35,37,39-42,44-70H2,1-4H3,(H,83,84)(H,85,86)/b36-34-,43-38-/t71-,72+,73+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[P@@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H](OC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)[O-])O)O
Number of atoms241
Net Charge-1
Forcefieldmultiple
Molecule ID299098
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 Time1:44:08 (hh:mm:ss)

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