C28H29O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0DEB
FormulaC28H29O13
IUPAC InChI Key
RUNNPGSYVCCXAN-GYTYAYFGSA-N
IUPAC InChI
InChI=1S/C28H30O13/c1-37-20-11-16(12-21(38-2)26(20)39-3)6-9-24(33)41-25-19(31)13-28(36,27(34)35)14-22(25)40-23(32)8-5-15-4-7-17(29)18(30)10-15/h4-12,19,22,25,29-31,36H,13-14H2,1-3H3,(H,34,35)/b8-5-,9-6+/t19-,22-,25-,28+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(OC)cc(cc1OC)/C=C/C(=O)O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C\c1ccc(c(c1)O)O)(O)C(=[O-])O
Number of atoms70
Net Charge-1
Forcefieldmultiple
Molecule ID763359
Tautomer Group IDNone
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 Time0:09:45 (hh:mm:ss)

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