C22H26O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1R53
FormulaC22H26O6
IUPAC InChI Key
BVMLGLOHSDNEJG-NWDGAFQWSA-N
IUPAC InChI
InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc(c1OC)O
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID2051419
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:00:44 (hh:mm:ss)

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