C33H34O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VSOH
FormulaC33H34O13
IUPAC InChI Key
KFYZLYGGMSNGAW-ONCJPNQASA-N
IUPAC InChI
InChI=1S/C33H34O13/c1-40-24-16-23(17-25(41-2)31(24)42-3)44-33-30(39)29(38)32(46-28(37)15-9-20-6-12-22(35)13-7-20)26(45-33)18-43-27(36)14-8-19-4-10-21(34)11-5-19/h4-17,26,29-30,32-35,38-39H,18H2,1-3H3/b14-8+,15-9+/t26-,29-,30+,32+,33+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(O[C@@H]2O[C@@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)O)cc(c1OC)OC
Number of atoms80
Net Charge0
Forcefieldmultiple
Molecule ID302583
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:14 (hh:mm:ss)

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