C30H22O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6EVJ
FormulaC30H22O6
IUPAC InChI Key
CBAOYPGJRDSWHV-PKTZIBPZSA-N
IUPAC InChI
InChI=1S/C30H22O6/c1-13-11-18-23(16-6-4-7-19(31)24(16)29(35)26(18)21(33)12-13)22-15-5-3-8-20(32)25(15)30(36)27-17(22)10-9-14(2)28(27)34/h3-12,22-23,31-34H,1-2H3/t22-,23+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(c3C(=O)c3c1ccc(c3O)C)O)c1c(C2=O)c(O)ccc1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID2051250
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 (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 Time0:20:04 (hh:mm:ss)

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