C55H97O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)THDD
FormulaC55H97O10
IUPAC InChI Key
IXKJPVGXFQSATB-WVTJSFLFSA-N
IUPAC InChI
InChI=1S/C55H102O10/c56-51(57)41-31-21-8-3-1-2-7-18-28-38-49(39-29-19-11-14-24-34-44-54(62)63)50(40-30-20-12-15-25-35-45-55(64)65)47-46-48(37-27-17-10-13-23-33-43-53(60)61)36-26-16-6-4-5-9-22-32-42-52(58)59/h48-50H,1-47H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t48-,49+,50+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)CCCCCCCC[C@H]([C@H](CCCCCCCCC(=O)[O-])CCCCCCCCCCCC(=O)[O-])CC[C@@H](CCCCCCCCC(=O)[O-])CCCCCCCCCCC(=O)[O-]
Number of atoms162
Net Charge-5
Forcefieldmultiple
Molecule ID23098
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:19:18 (hh:mm:ss)

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