C57H100O40 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RH9B
FormulaC57H100O40
IUPAC InChI Key
QHJZLAPRCXZCET-QCZTUAAGSA-N
IUPAC InChI
InChI=1S/C57H100O40/c1-18(60)8-79-13-25-46-34(69)41(76)55(88-25)95-48-27(15-81-10-20(3)62)86-53(39(74)32(48)67)91-44-23(6-58)85-52(38(73)31(44)66)94-47-26(14-80-9-19(2)61)89-56(42(77)35(47)70)97-50-29(17-83-12-22(5)64)90-57(43(78)36(50)71)96-49-28(16-82-11-21(4)63)87-54(40(75)33(49)68)92-45-24(7-59)84-51(93-46)37(72)30(45)65/h18-78H,6-17H2,1-5H3/t18-,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-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC[C@H](O)C)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC[C@H](O)C)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC[C@H](O)C)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]2O)O)[C@H](O)[C@H]5O)COC[C@H](O)C)[C@H](O)[C@H]4O)COC[C@H](O)C)[C@H](O)[C@H]3O)CO
Number of atoms197
Net Charge0
Forcefieldmultiple
Molecule ID2052189
Visibility Public
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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:05:13 (hh:mm:ss)

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