C28H44N2O22 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)0A86
FormulaC28H44N2O22
IUPAC InChI Key
YJZOOHUXRFDTSG-MKHOPNFUSA-N
IUPAC InChI
InChI=1S/C28H44N2O22/c1-6(33)29-8-5-46-9(3-31)12(35)19(8)48-28-18(41)16(39)21(23(52-28)25(44)45)50-26-11(30-7(2)34)20(13(36)10(4-32)47-26)49-27-17(40)14(37)15(38)22(51-27)24(42)43/h8-23,26-28,31-32,35-41H,3-5H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t8-,9+,10+,11+,12+,13+,14-,15-,16+,17+,18+,19+,20+,21-,22-,23-,26-,27+,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](CO[C@@H]([C@H]2O)CO)NC(=O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID33272
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:15:20 (hh:mm:ss)

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