C30H50O25 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XYQ9
FormulaC30H50O25
IUPAC InChI Key
FTTUBRHJNAGMKL-PEUAUUJBSA-N
IUPAC InChI
InChI=1S/C30H50O25/c31-7-1-46-26(20(39)13(7)32)52-9-3-48-28(22(41)15(9)34)54-11-5-50-30(24(43)17(11)36)55-12-6-49-29(23(42)18(12)37)53-10-4-47-27(21(40)16(10)35)51-8-2-45-25(44)19(38)14(8)33/h7-44H,1-6H2/t7-,8-,9-,10-,11+,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID459034
Visibility Public
Molecule Tags

Format

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NMR Parameters

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 Time0:09:07 (hh:mm:ss)

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