C125H218O53 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PUR7
FormulaC125H218O53
IUPAC InChI Key
KZZHNNJVYXRLMI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C125H218O53/c126-73-37-1-3-39-75-145-109(128)147-77-41-5-7-43-79-149-111(130)151-81-45-9-11-47-83-153-113(132)155-85-49-13-15-51-87-157-115(134)159-89-53-17-19-55-91-161-117(136)163-93-57-21-23-59-95-165-119(138)167-97-61-25-27-63-99-169-121(140)171-101-65-29-31-67-103-173-123(142)175-105-69-33-35-71-107-177-125(144)178-108-72-36-34-70-106-176-124(143)174-104-68-32-30-66-102-172-122(141)170-100-64-28-26-62-98-168-120(139)166-96-60-24-22-58-94-164-118(137)162-92-56-20-18-54-90-160-116(135)158-88-52-16-14-50-86-156-114(133)154-84-48-12-10-46-82-152-112(131)150-80-44-8-6-42-78-148-110(129)146-76-40-4-2-38-74-127/h126-127H,1-108H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCO
Number of atoms396
Net Charge0
Forcefieldmultiple
Molecule ID366378
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 Time12:16:01 (hh:mm:ss)

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