C23H30NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TK0N
FormulaC23H30NO2
IUPAC InChI Key
XKLVUPMDYYODIF-NNMXDRDESA-N
IUPAC InChI
InChI=1S/C23H33NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18-19,22,25H,6,17H2,1-5H3/t18-,19+,22+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@@H](N(C)C)C)O[C@@H](O)C
Number of atoms56
Net Charge-1
Forcefieldmultiple
Molecule ID603789
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time8:48:11 (hh:mm:ss)

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