C85H160O31 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z6Q9
FormulaC85H160O31
IUPAC InChI Key
ZUAKZJNYLMKTJC-XYZMHDCASA-N
IUPAC InChI
InChI=1S/C85H160O31/c1-13-19-27-111-75(87)74(7)69-82(9,77(89)113-29-21-15-3)71-84(11,79(91)115-31-23-17-5)73-85(12,80(92)116-32-24-18-6)72-83(10,78(90)114-30-22-16-4)70-81(8,76(88)112-28-20-14-2)25-33-93-35-37-95-39-41-97-43-45-99-47-49-101-51-53-103-55-57-105-59-61-107-63-65-109-67-68-110-66-64-108-62-60-106-58-56-104-54-52-102-50-48-100-46-44-98-42-40-96-38-36-94-34-26-86/h74,86H,13-73H2,1-12H3/t74-,81-,82-,83-,84+,85+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC(=O)[C@](C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@@H](C(=O)OCCCC)C)C)C)C)C)(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C
Number of atoms276
Net Charge0
Forcefieldmultiple
Molecule ID330935
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1:06:12 (hh:mm:ss)

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