C24H34O44S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DCYK
FormulaC24H34O44S8
IUPAC InChI Key
IAUZMOSRYHIMQE-UKHTZXAQSA-N
IUPAC InChI
InChI=1S/C24H42O44S8/c25-1-6-15(62-70(33,34)35)12(27)16(63-71(36,37)38)8(58-6)3-56-23-20(67-75(48,49)50)14(29)18(65-73(42,43)44)10(60-23)5-57-24-21(68-76(51,52)53)13(28)17(64-72(39,40)41)9(59-24)4-55-22-19(66-74(45,46)47)11(26)7(2-54-22)61-69(30,31)32/h6-29H,1-5H2,(H,30,31,32)(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)/t6-,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](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@H]([C@@H]4OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])[C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])[C@H]([C@H]([C@@H]2OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])[C@H]([C@H]([C@@H]1OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
Number of atoms110
Net Charge-8
Forcefieldmultiple
Molecule ID366916
Visibility Public
Molecule Tags

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:07 (hh:mm:ss)

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