C37H46O42 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GB9Z
FormulaC37H46O42
IUPAC InChI Key
DCAPJORERIIVGN-JQYZGHCJSA-N
IUPAC InChI
InChI=1S/C37H52O42/c1-8(20(45)46)9(2-38)69-32(26(57)58)77-34(28(61)62)71-11(4-40)16(22(49)50)75-18(24(53)54)13(6-42)73-36(30(65)66)79-37(31(67)68)74-14(7-43)19(25(55)56)76-17(23(51)52)12(5-41)72-35(29(63)64)78-33(27(59)60)70-10(3-39)15(44)21(47)48/h8-19,32-44H,2-7H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t8-,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19+,32+,33-,34-,35+,36+,37-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]([C@H](C(=[O-])O)O[C@@H]([C@H](O[C@@H](C(=O)O)O[C@@H](C(=[O-])O)O[C@H]([C@H](C(=O)O)C)CO)CO)C(=O)O)O[C@H](C(=O)O)O[C@H](C(=[O-])O)O[C@@H]([C@@H](C(=O)O)O[C@H]([C@@H](O[C@H](C(=[O-])O)O[C@H](C(=O)O)O[C@@H]([C@@H](C(=[O-])O)O)CO)CO)C(=[O-])O)CO
Number of atoms125
Net Charge-6
Forcefieldmultiple
Molecule ID326411
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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 Time0:32:09 (hh:mm:ss)

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