C24H31O26S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7LXK
FormulaC24H31O26S2
IUPAC InChI Key
HHKXAVGACXXPCR-WFPUQWLOSA-N
IUPAC InChI
InChI=1S/C24H36O26S2/c1-4-13(16(49-51(36,37)38)11(29)21(35)42-4)46-23-10(28)9(27)15(18(48-23)20(33)34)47-24-12(30)17(50-52(39,40)41)14(5(2)43-24)45-22-8(26)6(25)3-7(44-22)19(31)32/h3-6,8-18,21-30,35H,1-2H3,(H,31,32)(H,33,34)(H,36,37,38)(H,39,40,41)/t4-,5-,6-,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-,21+,22-,23+,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C([C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2OS(=O)(=O)[O-])O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=[O-])O)O)O)O
Number of atoms83
Net Charge-5
Forcefieldmultiple
Molecule ID613351
Visibility Public
Molecule Tags

Format

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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 Time0:05:28 (hh:mm:ss)

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