C24H34O26 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)ZA8Q
FormulaC24H34O26
IUPAC InChI Key
SFKBQCOBQRXDTR-JWPNPTIRSA-N
IUPAC InChI
InChI=1S/C24H34O26/c25-1-2(26)14(19(39)40)48-22(7(1)31)46-12-5(29)9(33)24(50-16(12)21(43)44)47-13-4(28)8(32)23(49-15(13)20(41)42)45-11(10(34)18(37)38)3(27)6(30)17(35)36/h1-16,22-34H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t1-,2+,3-,4+,5-,6+,7+,8+,9-,10-,11-,12+,13+,14-,15-,16-,22+,23-,24+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]([C@@H]([C@@H]([C@@H](C(=O)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)O
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID849178
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 Time0:04:06 (hh:mm:ss)

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