C24H34O44S8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4I36
FormulaC24H34O44S8
IUPAC InChI Key
PWGDWLIRBVNBPL-SYMPVUOJSA-N
IUPAC InChI
InChI=1S/C24H42O44S8/c25-1-3-12(62-70(36,37)38)6(27)20(64-72(42,43)44)14(58-3)8(29)16-22(66-74(48,49)50)11(32)24(68-76(54,55)56)18(60-16)9(30)17-23(67-75(51,52)53)10(31)21(65-73(45,46)47)15(59-17)7(28)13-19(63-71(39,40)41)5(26)4(2-57-13)61-69(33,34)35/h3-32H,1-2H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t3-,4+,5+,6-,7+,8-,9+,10+,11-,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H]([C@@H]([C@@H]2O[C@H]([C@@H]([C@@H]3O[C@@H]([C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])[C@@H]([C@@H]3OC[C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)O)[C@H]([C@H]([C@@H]2OS(=O)(=O)[O-])O)O[S@](=O)(=[O-])O)O)[C@H]([C@H]([C@@H]1O[S@](=O)(=[O-])O)O)O[S@@](=O)(=[O-])O
Number of atoms110
Net Charge-8
Forcefieldmultiple
Molecule ID364081
Visibility Public
Molecule Tags

Format

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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 Time0:26:06 (hh:mm:ss)

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