C52H90O35 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)JT6P
FormulaC52H90O35
IUPAC InChI Key
FXONYIGUFSXUOV-WTQQGQMYSA-N
IUPAC InChI
InChI=1S/C52H90O35/c1-64-11-18-36-25(53)29(57)47(74-18)82-40-22(15-68-5)78-51(43(71-8)33(40)61)86-38-20(13-66-3)76-49(31(59)27(38)55)84-42-24(17-70-7)80-52(45(73-10)35(42)63)87-39-21(14-67-4)77-48(32(60)28(39)56)83-41-23(16-69-6)79-50(44(72-9)34(41)62)85-37-19(12-65-2)75-46(81-36)30(58)26(37)54/h18-63H,11-17H2,1-10H3/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-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3O)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3O)OC)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](OC)[C@H]4O)COC)[C@H](O)[C@H]3O)COC
Number of atoms177
Net Charge0
Forcefieldmultiple
Molecule ID849317
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:44:49 (hh:mm:ss)

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