C40H50O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7L0K
FormulaC40H50O16
IUPAC InChI Key
OPHCHLYOUMNDSM-AOKRRIANSA-N
IUPAC InChI
InChI=1S/C40H50O16/c1-50-28-10-6-22(26(45)13-14-41)15-32(28)54-36(20-43)39(48)24-7-11-30(52-3)34(17-24)56-37(21-44)40(49)25-8-12-29(51-2)33(18-25)55-35(19-42)38(47)23-5-9-27(46)31(16-23)53-4/h5-12,15-18,26,35-49H,13-14,19-21H2,1-4H3/t26-,35-,36-,37+,38-,39+,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[C@@H](c1ccc(c(c1)O[C@H]([C@@H](c1ccc(c(c1)O[C@@H]([C@@H](c1ccc(c(c1)O[C@H]([C@H](c1ccc(c(c1)OC)O)O)CO)OC)O)CO)OC)O)CO)OC)O
Number of atoms106
Net Charge0
Forcefieldmultiple
Molecule ID445007
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:

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 Time0:10:59 (hh:mm:ss)

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