C55H75NO7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BXHD
FormulaC55H75NO7
IUPAC InChI Key
BBDQWDOXWGAQGQ-KPPJNADASA-N
IUPAC InChI
InChI=1S/C55H75NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-42(5)53(58)62-36-37-63-55(60)50-43(6)56-48-38-47(44-28-22-20-23-29-44)39-49(57)52(48)51(50)45-30-32-46(33-31-45)54(59)61-35-34-41(4)26-24-25-40(2)3/h20,22-23,25,28-34,47,51,56H,5,7-19,21,24,26-27,35-39H2,1-4,6H3/b41-34-/t47-,51-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCC(=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 atoms138
Net Charge0
Forcefieldmultiple
Molecule ID371341
Visibility Public
Molecule Tags

Format

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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 Time0:30:04 (hh:mm:ss)

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