C111H110O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QK3V
FormulaC111H110O10
IUPAC InChI Key
MAGVXISUAJCFMX-RNVSCBQASA-N
IUPAC InChI
InChI=1S/C111H112O10/c112-105(92-57-29-8-30-58-92)75-94(87-47-19-3-20-48-87)73-93(86-45-17-2-18-46-86)74-95(88-49-21-4-22-50-88)79-110(120-117,103-67-39-13-40-68-103)81-97(90-53-25-6-26-54-90)77-106(113,99-59-31-9-32-60-99)76-96(89-51-23-5-24-52-89)78-107(114,100-61-33-10-34-62-100)83-108(115,101-63-35-11-36-64-101)84-111(121-118,104-69-41-14-42-70-104)82-98(91-55-27-7-28-56-91)80-109(119-116,102-65-37-12-38-66-102)72-71-85-43-15-1-16-44-85/h1-70,93-98,105,112-118H,71-84H2/t93-,94-,95+,96+,97-,98-,105+,106-,107+,108-,109-,110+,111-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OO[C@@](c1ccccc1)(C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)O)C[C@H](c1ccccc1)C[C@@](c1ccccc1)(C[C@H](c1ccccc1)C[C@@](c1ccccc1)(C[C@](c1ccccc1)(C[C@@](c1ccccc1)(C[C@H](c1ccccc1)C[C@@](c1ccccc1)(CCc1ccccc1)OO)OO)O)O)O
Number of atoms231
Net Charge0
Forcefieldmultiple
Molecule ID1670324
Visibility Public
Molecule Tags

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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:08:37 (hh:mm:ss)

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