C40H53NO7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4P2K
FormulaC40H53NO7
IUPAC InChI Key
KHHXRRZAVUYVPG-PPCKEQPJSA-N
IUPAC InChI
InChI=1S/C40H53NO7/c1-9-10-11-15-28(5)37(43)47-22-23-48-39(45)34-29(6)41-32-24-40(7,8)25-33(42)36(32)35(34)30-16-18-31(19-17-30)38(44)46-21-20-27(4)14-12-13-26(2)3/h13,16-20,35,41H,5,9-12,14-15,21-25H2,1-4,6-8H3/b27-20-/t35-/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)CC(C2)(C)C
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID371252
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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Data

Current Processing StateCompleted
Total Processing Time0:16:22 (hh:mm:ss)

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