C89H171N3O39S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H5AF
FormulaC89H171N3O39S
IUPAC InChI Key
PWWNGRUXYATQHC-LRHLDDHXSA-N
IUPAC InChI
InChI=1S/C89H171N3O39S/c1-5-8-10-12-84(92-89(97)85(11-9-6-2)91-83(4)93)88(96)90-14-82-132-81-13-87(95)131-80-78-129-76-74-127-72-70-125-68-66-123-64-62-121-60-58-119-56-54-117-52-50-115-48-46-113-44-42-111-40-38-109-36-34-107-32-30-105-28-26-103-24-22-101-20-18-99-16-15-98-17-19-100-21-23-102-25-27-104-29-31-106-33-35-108-37-39-110-41-43-112-45-47-114-49-51-116-53-55-118-57-59-120-61-63-122-65-67-124-69-71-126-73-75-128-77-79-130-86(94)7-3/h7,84-85H,3,5-6,8-82H2,1-2,4H3,(H,90,96)(H,91,93)(H,92,97)/t84-,85-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H](C(=O)NCCSCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=C)NC(=O)[C@@H](NC(=O)C)CCCC
Number of atoms303
Net Charge0
Forcefieldmultiple
Molecule ID367065
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 Time1:48:51 (hh:mm:ss)

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