C31H20O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TUW9
FormulaC31H20O12
IUPAC InChI Key
QVUBCGNQTCHWAB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C31H20O12/c1-40-21-8-14(4-7-18(21)34)29-28(39)26(37)24-20(36)11-17(12-23(24)42-29)41-31-27(38)25-19(35)9-16(33)10-22(25)43-30(31)13-2-5-15(32)6-3-13/h2-12,32-36,39H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O)c1oc2cc(cc(c2c(=O)c1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID1755278
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:02 (hh:mm:ss)

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