C32H54N4O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)EREE
FormulaC32H54N4O21
IUPAC InChI Key
PFZKWTWCVGDJQC-IDFRZOBESA-N
IUPAC InChI
InChI=1S/C32H54N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t13-,14-,15-,16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O)O)NC(=O)C
Number of atoms111
Net Charge0
Forcefieldmultiple
Molecule ID611941
Visibility Public
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1H NMR Spectrum

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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 Time0:07:05 (hh:mm:ss)

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