C46H78O31 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6ZQY
FormulaC46H78O31
IUPAC InChI Key
HWWIWMCAJJFYIJ-FUWKLLJOSA-N
IUPAC InChI
InChI=1S/C46H78O31/c1-12-13(2)40-64-16(5-47)33(12)71-41-23(54)14(3)34(17(6-48)65-41)72-43-29(60)26(57)37(20(9-51)67-43)75-42-24(55)15(4)35(18(7-49)66-42)73-44-30(61)27(58)38(21(10-52)68-44)76-46-32(63)28(59)39(22(11-53)70-46)77-45-31(62)25(56)36(74-40)19(8-50)69-45/h12-63H,5-11H2,1-4H3/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-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2C)C)[C@H](O)[C@H]5C)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3C)CO
Number of atoms155
Net Charge0
Forcefieldmultiple
Molecule ID763313
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:18:05 (hh:mm:ss)

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