C23H32O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KA0G
FormulaC23H32O11
IUPAC InChI Key
ZXLSJQHXHNAQGA-XSDIEEQYSA-N
IUPAC InChI
InChI=1S/C23H32O11/c1-29-14-6-12(7-15(30-2)22(14)28)21(27)19(11-25)34-23-16(31-3)8-13(9-17(23)32-4)20(26)18(10-24)33-5/h6-9,18-21,24-28H,10-11H2,1-5H3/t18-,19-,20-,21+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)[C@@H]([C@H](CO)OC)O
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID1820034
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 Time0:04:10 (hh:mm:ss)

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