C19H21NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8TB1
FormulaC19H21NO6
IUPAC InChI Key
OWVXRVUSUMKQKB-HZMVEIRTSA-N
IUPAC InChI
InChI=1S/C19H21NO6/c1-19(2)25-16-14(22-4)6-10-9-5-12-13(24-8-23-12)7-11(9)18(21)20(3)15(10)17(16)26-19/h5-7,14-17H,8H2,1-4H3/t14-,15+,16+,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]1C=C2[C@H]([C@H]3[C@@H]1OC(O3)(C)C)N(C)C(=O)c1c2cc2OCOc2c1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022332
ChEMBL ID 2376269
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 Time1 day, 5:38:50 (hh:mm:ss)

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