3-Pentanyl2-acetamido-2,4-dideoxy-3-O-ethyl-alpha-L-threo-hex-4-enopyranosiduronicacid | C15H24NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)X2HF
FormulaC15H24NO6
IUPAC InChI Key
PPNBAHKUIWGUHN-NJZAAPMLSA-N
IUPAC InChI
InChI=1S/C15H25NO6/c1-5-10(6-2)21-15-13(16-9(4)17)11(20-7-3)8-12(22-15)14(18)19/h8,10-11,13,15H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t11-,13+,15+/m0/s1
IUPAC Name
Common Name3-Pentanyl2-acetamido-2,4-dideoxy-3-O-ethyl-alpha-L-threo-hex-4-enopyranosiduronicacid
Canonical SMILES (Daylight)
CCO[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=[O-])O
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID302758
ChemSpider ID28642636
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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Data

Current Processing StateCompleted
Total Processing Time13:56:12 (hh:mm:ss)

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