C18H19NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AUQS
FormulaC18H19NO5
IUPAC InChI Key
ISRXILAUXSHNIP-TUNKGPMQSA-N
IUPAC InChI
InChI=1S/C18H19NO5/c1-12(20)23-14-11-9-7-5-6-8-10-13-15(14)19(16(13)21)17(22)24-18(2,3)4/h5,7,13-15H,10H2,1-4H3/b7-5-/t13-,14-,15+/m0/s1
IUPAC Name
tert-butyl (1R,2S,5Z,10S)-2-acetyloxy-11-oxo-12-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-12-carboxylate tert-butyl (1R,2S,10S)-2-acetyloxy-11-oxo-12-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-12-carboxylate
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@H]1C#C/C=C\C#CC[C@H]2[C@H]1N(C2=O)C(=O)OC(C)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741530
ChEMBL ID 1974946
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:38:04 (hh:mm:ss)

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