C57H98O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H51H
FormulaC57H98O12
IUPAC InChI Key
JJGBFZZXKPWGCW-PNPRRGMCSA-N
IUPAC InChI
InChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3/t42-,43-,44-,45-,46-,47-,48+,49-,50+,51-,52-,53-,54+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@H]1O[C@@H]1C[C@@H]1O[C@H]1CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC[C@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC)COC(=O)CCCCCCC[C@H]1O[C@@H]1C[C@H]1O[C@@H]1CCCCC
Number of atoms167
Net Charge0
Forcefieldmultiple
Molecule ID1156676
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 Time1:00:03 (hh:mm:ss)

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