C27H28O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RI9T
FormulaC27H28O6
IUPAC InChI Key
ASXPZDAXNBWSPD-MKICQXMISA-N
IUPAC InChI
InChI=1S/C27H28O6/c1-18(2)32-24-13-9-20(15-26(24)30-5)7-11-22(28)17-23(29)12-8-21-10-14-25(33-19(3)4)27(16-21)31-6/h7-16H,1,3,17H2,2,4-6H3/b11-7+,12-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)OC(=C)C)ccc1OC(=C)C
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID29177
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) 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 Time0:08:20 (hh:mm:ss)

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