C100H201O44S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z7CO
FormulaC100H201O44S
IUPAC InChI Key
YIYIBUHFOGSMAQ-AXTSURNHSA-N
IUPAC InChI
InChI=1S/C100H202O44S/c1-77(120-47-45-105-26-25-101)49-113-40-37-109-32-29-106-27-28-108-35-36-112-46-48-121-80(4)52-124-81(5)54-123-79(3)51-118-75-143-100(24)72-142-99(23)71-141-98(22)70-140-97(21)69-139-96(20)68-138-95(19)67-137-94(18)66-136-93(17)65-135-92(16)64-134-91(15)63-133-90(14)62-132-89(13)61-131-88(12)60-130-87(11)59-129-86(10)58-128-85(9)57-127-84(8)56-126-83(7)55-125-82(6)53-122-78(2)50-114-41-44-116-73-115-42-38-110-33-30-107-31-34-111-39-43-117-74-119-76-144-145(102,103)104/h77-101H,25-76H2,1-24H3,(H,102,103,104)/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)
OCCOCCO[C@H](COCCOCCOCCOCCOCCO[C@@H](CO[C@@H](CO[C@@H](COCO[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](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)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms346
Net Charge-1
Forcefieldmultiple
Molecule ID1820118
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 Time1:28:26 (hh:mm:ss)

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