C17H29NO14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)MKL5
FormulaC17H29NO14
IUPAC InChI Key
GKHDMBQTTHCDCR-CLMJWZSNSA-N
IUPAC InChI
InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10-,11-,12+,13+,14-,15+,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]([C@@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@@H]1O)CO)C(=O)O)O)O
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID34280
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:12:24 (hh:mm:ss)

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