C26H30O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OMGH
FormulaC26H30O8
IUPAC InChI Key
JJEBFUXIGCYODM-LDVJMBRRSA-N
IUPAC InChI
InChI=1S/C26H30O8/c27-16-20(32-24(29)18-10-4-1-5-11-18)23(33-25(30)19-12-6-2-7-13-19)22(28)21-17-31-26(34-21)14-8-3-9-15-26/h1-2,4-7,10-13,20-23,27-28H,3,8-9,14-17H2/t20-,21+,22+,23+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]([C@@H]([C@H]([C@@H]1COC2(O1)CCCCC2)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID298933
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 Time0:04:09 (hh:mm:ss)

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