C29H34O31 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)H0L9
FormulaC29H34O31
IUPAC InChI Key
KQVQXAQZPMBTCU-LQNYLZAASA-N
IUPAC InChI
InChI=1S/C29H40O31/c30-1-2(31)16(22(45)46)57-26(6(1)35)54-13-4(33)8(37)28(59-18(13)24(49)50)56-15-5(34)9(38)29(60-19(15)25(51)52)55-14-3(32)7(36)27(58-17(14)23(47)48)53-12(10(39)20(41)42)11(40)21(43)44/h1-19,26-40H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t1-,2+,3-,4+,5+,6+,7+,8+,9+,10+,11+,13-,14-,15-,16+,17+,18+,19+,26-,27-,28-,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)[C@H]([C@H]([C@@H](C(=O)[O-])O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@H]([C@@H]1O)O)O)O
Number of atoms94
Net Charge-6
Forcefieldmultiple
Molecule ID568150
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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