C51H87F3N5O11P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)QC4Y
FormulaC51H87F3N5O11P
IUPAC InChI Key
POEOMQWIPNXQJD-LILIGNOISA-N
IUPAC InChI
InChI=1S/C51H89F3N5O11P/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-67-38-41(68-33-28-26-24-22-20-18-16-14-12-10-8-6-2)39-70-71(65,66)69-34-31-59(3,4)37-45(61)47(62)44(60)36-58-43-30-29-40(51(52,53)54)35-42(43)55-46-48(58)56-50(64)57-49(46)63/h29-30,35,41,43-45,47,60-62H,5-28,31-34,36-39H2,1-4H3,(H,65,66)(H,57,63,64)/t41-,43?,44-,45-,47-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCO[C@H](CO[P@](=[O-])(OCC[N+](C[C@@H]([C@H]([C@H](CN1[C@@H]2C=CC(=CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C(F)(F)F)O)O)O)(C)C)O)COCCCCCCCCCCCCCC
Number of atoms158
Net Charge0
Forcefieldmultiple
Molecule ID363316
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 Time0:24:05 (hh:mm:ss)

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