C43H79NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O4AF
FormulaC43H79NO2
IUPAC InChI Key
NRLNQCOGCKAESA-KWXKLSQISA-N
IUPAC InChI
InChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC/C=C\C/C=C\CCCCCCCC[C@H](OC(=O)CCCN(C)C)CCCCCCCC/C=C\C/C=C\CCCCC
Number of atoms125
Net Charge0
Forcefieldmultiple
Molecule ID1727220
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time0:06:00 (hh:mm:ss)

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