C71H135O17P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)NAN0
FormulaC71H135O17P2
IUPAC InChI Key
BCXOWOQQVOOYHL-VAWMSENVSA-N
IUPAC InChI
InChI=1S/C71H136O17P2/c1-5-9-13-17-21-25-29-32-36-40-44-48-52-56-69(74)82-62-67(88-71(76)58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)64-86-90(79,80)84-60-65(72)59-83-89(77,78)85-63-66(61-81-68(73)55-51-47-43-39-35-28-24-20-16-12-8-4)87-70(75)57-53-49-45-41-37-33-30-26-22-18-14-10-6-2/h27,31,65-67,72H,5-26,28-30,32-64H2,1-4H3,(H,77,78)(H,79,80)/b31-27-/t65-,66+,67+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO[P@@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[O-])O)O)COC(=O)CCCCCCCCCCCCCCC
Number of atoms225
Net Charge-1
Forcefieldmultiple
Molecule ID299097
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 Time1:55:08 (hh:mm:ss)

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