H40O76S28 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G6DE
FormulaH40O76S28
IUPAC InChI Key
XGDPSVMESWHMDZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/H40O76S28/c1-77(2)41-80(7,8)51-94(33)58-91(29,30)59-96(35)64-95(34)54-86(19,20)47-90(27,28)62-104-74-99(38)56-85(17,18)46-84(15,16)53-93(32)52-83(13,14)45-82(11,12)50-92(31)49-79(5,6)43-78(3,4)44-88(23,24)60-102(70-93,75-104)73-98(37,67-101(40,66-96)69-100(39,63-92)68-99)57-87(21,22)48-89(25,26)61-103(71-94,76-104)72-97(36,65-95)55-81(9,10)42-77/h1-40H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[S@@]12O[S@]34O[S@@]56O[S@]7(O)OS(O)(O)OS(OS(O[S@@](O5)(O)O[S@](OS(OS(O4)(O)O)(O)O)(O[S@@](O[S@@]4(O[S@@](O2)(O)O[S@@]2(O)OS(O)(O)OS(OS(O[S@@](O3)(O[S@](O4)(O)OS(OS(O6)(O)O)(O)O)O[S@](OS(OS(O1)(O)O)(O)O)(O)OS(OS(O2)(O)O)(O)O)(O)O)(O)O)O)(O)OS(O7)(O)O)O)(O)O)(O)O
Number of atoms144
Net Charge0
Forcefieldmultiple
Molecule ID1769358
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:56:02 (hh:mm:ss)

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