C27H30O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CY4A
FormulaC27H30O6
IUPAC InChI Key
GIAWRDZQOIHLHA-ZBEQTRLWSA-N
IUPAC InChI
InChI=1S/C27H30O6/c1-31-24-17-22(12-11-21(24)15-19-7-4-3-5-8-19)27(30)26(18-29)33-23-13-10-20(9-6-14-28)16-25(23)32-2/h3-13,16-17,26-30H,14-15,18H2,1-2H3/b9-6+/t26-,27+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)Cc1ccccc1)O)CO
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID275590
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 Time0:02:03 (hh:mm:ss)

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