C30H52O25 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)E66B
FormulaC30H52O25
IUPAC InChI Key
WQPZDLPZHVPGLR-WGFVFYIASA-N
IUPAC InChI
InChI=1S/C30H52O25/c31-1-11-17(37)18(38)16(51-11)6-47-28(24(44)20(40)13(3-33)53-28)8-49-30(26(46)22(42)15(5-35)55-30)10-50-29(25(45)21(41)14(4-34)54-29)9-48-27(7-36)23(43)19(39)12(2-32)52-27/h11-26,31-46H,1-10H2/t11-,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)
OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@]1(CO[C@]2(CO[C@]3(CO[C@]4(CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO
Number of atoms107
Net Charge0
Forcefieldmultiple
Molecule ID369658
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 Time0:14:04 (hh:mm:ss)

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