C77H142O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)3XCH
FormulaC77H142O14
IUPAC InChI Key
DWHJSUJBKMCGSR-IEMUGSMGSA-N
IUPAC InChI
InChI=1S/C77H142O14/c78-71(79)54-40-26-7-3-1-5-19-33-47-66(48-34-21-9-14-28-42-56-73(82)83)63-68(51-37-23-11-16-30-44-58-75(86)87)61-62-69(52-38-24-12-17-31-45-59-76(88)89)65-70(53-39-25-13-18-32-46-60-77(90)91)64-67(50-36-22-10-15-29-43-57-74(84)85)49-35-20-6-2-4-8-27-41-55-72(80)81/h66-70H,1-65H2,(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t66-,67+,68-,69-,70+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCCCCCCC[C@H](C[C@@H](C[C@@H](CCCCCCCCC(=O)O)CCCCCCCCCCC(=O)O)CCCCCCCCC(=O)O)CC[C@@H](C[C@H](CCCCCCCCC(=O)O)CCCCCCCCCCC(=O)O)CCCCCCCCC(=O)O
Number of atoms233
Net Charge0
Forcefieldmultiple
Molecule ID23126
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 Time1:12:37 (hh:mm:ss)

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