C36H62O31 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W7UJ
FormulaC36H62O31
IUPAC InChI Key
UQUIJDFMRSDVAS-TWMOFSFSSA-N
IUPAC InChI
InChI=1S/C36H62O31/c37-1-12-18(44)24(50)25(51)31(61-12)67-36(11-60-35(29(55)21(47)15(4-40)64-35)10-59-34(9-43)27(53)20(46)14(3-39)63-34)30(56)23(49)17(66-36)6-58-33(8-42)28(54)22(48)16(65-33)5-57-32(7-41)26(52)19(45)13(2-38)62-32/h12-31,37-56H,1-11H2/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO[C@]4(CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms129
Net Charge0
Forcefieldmultiple
Molecule ID611650
Visibility Public
Molecule Tags

Format

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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 Time0:15:07 (hh:mm:ss)

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