C20H18O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5XN2
FormulaC20H18O9
IUPAC InChI Key
BPQAUXWAEPYEJM-AVMVJLHSSA-N
IUPAC InChI
InChI=1S/C20H18O9/c21-7-12-16(24)18(26)19(27)20(29-12)28-11-6-2-4-9-14(11)17(25)13-8(15(9)23)3-1-5-10(13)22/h1-6,12,16,18-22,24,26-27H,7H2/t12-,16-,18+,19-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@H]([C@@H]([C@H]1O)O)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016754
ChEMBL ID 2010216
Visibility Public
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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 Time2:52:27 (hh:mm:ss)

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