C16H26O13S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LLZS
FormulaC16H26O13S2
IUPAC InChI Key
ZIHKTIGDDQCOTC-DSULDWTLSA-N
IUPAC InChI
InChI=1S/C16H30O13S2/c1-7-10(18)15(25-8(5-17)11(7)29-31(20,21)22)27-12-9-6-24-13(12)14(16(23-2)26-9)28-30(3,4)19/h7-19H,5-6H2,1-4H3,(H,20,21,22)/t7-,8+,9+,10+,11-,12+,13-,14-,15-,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H](O[C@H]2[C@@H]3CO[C@H]2[C@H]([C@@H](O3)OC)OS(O)(C)C)[C@H]([C@H]([C@H]1OS(=O)(=O)O)C)O
Number of atoms57
Net Charge-2
Forcefieldmultiple
Molecule ID569359
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 Time0:03:54 (hh:mm:ss)

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