C57H80 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6UTR
FormulaC57H80
IUPAC InChI Key
DSXKLZZINWFEKC-PHWIIHAXSA-N
IUPAC InChI
InChI=1S/C57H80/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,47-50,53-56H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-46,51-52,57H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+,43-41+,44-42+,49-47+,50-48+,55-53+,56-54+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
Number of atoms137
Net Charge0
Forcefieldmultiple
Molecule ID1769302
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:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:03:58 (hh:mm:ss)

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