C50H102O21 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X10L
FormulaC50H102O21
IUPAC InChI Key
YKPZTJLOUQKMHH-CJYQPKNTSA-N
IUPAC InChI
InChI=1S/C50H102O21/c1-41(31-61-28-27-59-24-23-57-21-19-55-17-15-53-13-11-51)63-33-43(3)65-35-45(5)67-37-47(7)69-39-49(9)71-40-50(10)70-38-48(8)68-36-46(6)66-34-44(4)64-32-42(2)62-30-29-60-26-25-58-22-20-56-18-16-54-14-12-52/h41-52H,11-40H2,1-10H3/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)COCCOCCOCCOCCOCCO
Number of atoms173
Net Charge0
Forcefieldmultiple
Molecule ID304085
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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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 Time0:56:10 (hh:mm:ss)

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