3-Pentanyl2-acetamido-3-O-allyl-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronicacid | C16H24NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)5PDR
FormulaC16H24NO6
IUPAC InChI Key
SOAGLUOAFAAPOO-JGGQBBKZSA-N
IUPAC InChI
InChI=1S/C16H25NO6/c1-5-8-21-12-9-13(15(19)20)23-16(14(12)17-10(4)18)22-11(6-2)7-3/h5,9,11-12,14,16H,1,6-8H2,2-4H3,(H,17,18)(H,19,20)/t12-,14+,16+/m0/s1
IUPAC Name
Common Name3-Pentanyl2-acetamido-3-O-allyl-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronicacid
Canonical SMILES (Daylight)
C=CCO[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=[O-])O
Number of atoms47
Net Charge-1
Forcefieldmultiple
Molecule ID302760
ChemSpider ID28644008
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 1:54:07 (hh:mm:ss)

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