C20H35N3O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)17AK
FormulaC20H35N3O8
IUPAC InChI Key
HFORJNKQHFHYEV-HAMGTEOQSA-N
IUPAC InChI
InChI=1S/C20H35N3O8/c1-7-10(2)21-19(27)12(4)30-18-15(22-13(5)25)8-29-9-16(18)31-20(28)17(11(3)24)23-14(6)26/h7,10-12,15-18,20,24,28H,1,8-9H2,2-6H3,(H,21,27)(H,22,25)(H,23,26)/t10-,11-,12+,15-,16+,17+,18+,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](COC[C@H]1O[C@@H]([C@@H]([C@@H](O)C)NC(=O)C)O)NC(=O)C)C)C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID336053
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:09:53 (hh:mm:ss)

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