C30H44O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HYWE
FormulaC30H44O20
IUPAC InChI Key
CGBFKYAGXKCQCC-GZLBDYIOSA-N
IUPAC InChI
InChI=1S/C30H62O20/c1-12(11-31)42-23(34)14(3)44-25(36)16(5)46-27(38)18(7)48-29(40)20(9)50-30(41)21(10)49-28(39)19(8)47-26(37)17(6)45-24(35)15(4)43-22(33)13(2)32/h12-41H,11H2,1-10H3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O[C@@H]([C@@H](O)C)O)C)O)C)O)C)O)C)O)C)O)C)O)C)O)C)O)C
Number of atoms94
Net Charge0
Forcefieldmultiple
Molecule ID541258
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:13:15 (hh:mm:ss)

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