C100H200O47S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E3LQ
FormulaC100H200O47S2
IUPAC InChI Key
MEOCLBOTAFHABU-AXTSURNHSA-N
IUPAC InChI
InChI=1S/C100H202O47S2/c1-77(122-46-44-114-45-48-146-148(101,102)103)49-115-38-35-110-30-27-107-25-26-109-33-34-113-43-47-123-80(4)52-126-81(5)54-125-79(3)51-120-75-145-100(24)72-144-99(23)71-143-98(22)70-142-97(21)69-141-96(20)68-140-95(19)67-139-94(18)66-138-93(17)65-137-92(16)64-136-91(15)63-135-90(14)62-134-89(13)61-133-88(12)60-132-87(11)59-131-86(10)58-130-85(9)57-129-84(8)56-128-83(7)55-127-82(6)53-124-78(2)50-116-39-42-118-73-117-40-36-111-31-28-108-29-32-112-37-41-119-74-121-76-147-149(104,105)106/h77-100H,25-76H2,1-24H3,(H,101,102,103)(H,104,105,106)/t77-,78+,79+,80+,81+,82-,83-,84+,85+,86+,87+,88+,89+,90-,91-,92-,93+,94+,95-,96-,97+,98+,99+,100+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](CO[C@H](CO[C@H](CO[C@@H](CO[C@@H](CO[C@@H](CO[C@@H](CO[C@@H](CO[C@@H](CO[C@H](CO[C@H](CO[C@@H](COCCOCOCCOCCOCCOCCOCOCOS(=O)(=O)[O-])C)C)C)C)C)C)C)C)C)C)C)OC[C@H](OC[C@H](OC[C@@H](OC[C@@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OCOC[C@H](OC[C@H](OC[C@H](OCCOCCOCCOCCOCCOC[C@@H](OCCOCCO[S@@](=O)(=[O-])O)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms349
Net Charge-2
Forcefieldmultiple
Molecule ID1820120
Visibility Public
Molecule Tags

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NMR Parameters

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:44:07 (hh:mm:ss)

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