C21H29NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)54K9
FormulaC21H29NO4
IUPAC InChI Key
LTWCCXQRUSNVCJ-BUAHTRFOSA-N
IUPAC InChI
InChI=1S/C21H32NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-21,23-24H,3-4,10-13H2,1-2H3/t15-,16-,17-,18+,19-,20+,21+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[N]1(C)[C@@H]2C[C@H](C[C@H]1[C@H]1[C@@H]2O1)O[C@@H]([C@@H](c1ccccc1)CO)O
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID604318
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time6:38:05 (hh:mm:ss)

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