C19H28N2O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3HON
FormulaC19H28N2O11
IUPAC InChI Key
PCMPFUGGUJZAEQ-GVKWKPPSSA-N
IUPAC InChI
InChI=1S/C19H28N2O11/c1-6-16(12(25)8(5-30-6)20-7(2)22)31-19-15(28)13(26)14(27)17(32-19)18(29)21-11-9(23)3-4-10(11)24/h6,8,12-17,19,23,25-28H,3-5H2,1-2H3,(H,20,22)(H,21,29)/t6-,8-,12-,13+,14-,15+,16+,17+,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H]1CO[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](C(=O)NC2=C(O)CCC2=O)[C@H]([C@H]([C@H]1O)O)O)C
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID250597
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:05 (hh:mm:ss)

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