C44H53NO7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H2O9
FormulaC44H53NO7
IUPAC InChI Key
XJPIQUGPEZPJCM-KJKNIVRRSA-N
IUPAC InChI
InChI=1S/C44H53NO7/c1-7-8-10-16-31(5)42(47)51-25-26-52-44(49)39-32(6)45-37-27-36(33-17-11-9-12-18-33)28-38(46)41(37)40(39)34-19-21-35(22-20-34)43(48)50-24-23-30(4)15-13-14-29(2)3/h9,11-12,14,17-23,36,40,45H,5,7-8,10,13,15-16,24-28H2,1-4,6H3/b30-23-/t36-,40-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC(=C)C(=O)OCCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)C(=O)C[C@H](C2)c1ccccc1
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID371255
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 1000 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 Time0:19:50 (hh:mm:ss)

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