C22H26N2O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8RZ8
FormulaC22H26N2O8
IUPAC InChI Key
PWJIOQWTAFIEEQ-IOOVDZGESA-N
IUPAC InChI
InChI=1S/C22H26N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,14-15,18,25-26,28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,14+,15-,18-,21+,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN([C@@H]1C(=O)[C@@H](C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)[C@@H]2O)O)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1719495
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 Time0:04:09 (hh:mm:ss)

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