C24H42O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)FGZ8
FormulaC24H42O21
IUPAC InChI Key
XKCDQXKGLFDBLS-UOLDSAPJSA-N
IUPAC InChI
InChI=1S/C24H42O21/c25-1-9-13(30)18(35)22(6-27,43-9)40-3-11-15(32)20(37)24(8-29,45-11)41-4-12-16(33)19(36)23(7-28,44-12)39-2-10-14(31)17(34)21(38,5-26)42-10/h9-20,25-38H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID369719
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 Time0:08:09 (hh:mm:ss)

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