C37H57O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)04E5
FormulaC37H57O16
IUPAC InChI Key
FKEODEINVPEWLV-NBVUUILWSA-N
IUPAC InChI
InChI=1S/C37H60O16/c1-22(23(38)49-10)15-32(4,28(46)51-12)17-34(6,25(41)42)19-37(9,30(48)53-14)21-35(7,26(43)44)20-36(8,29(47)52-13)18-33(5,24(39)40)16-31(2,3)27(45)50-11/h22H,15-21H2,1-14H3,(H,39,40)(H,41,42)(H,43,44)/t22-,32+,33+,34-,35+,36-,37+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H](C[C@](C(=O)OC)(C[C@@](C(=[O-])O)(C[C@](C(=O)OC)(C[C@@](C(=O)[O-])(C[C@](C(=O)OC)(C[C@@](C(=[O-])O)(CC(C(=O)OC)(C)C)C)C)C)C)C)C)C
Number of atoms110
Net Charge-3
Forcefieldmultiple
Molecule ID330255
Visibility Public
Molecule Tags

Force Field Parameters

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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Topology History

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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:08:09 (hh:mm:ss)

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