C60H108O17 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)296J
FormulaC60H108O17
IUPAC InChI Key
GSZNVQSLPJJQJQ-QSAYEGRTSA-N
IUPAC InChI
InChI=1S/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59+,60+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@H]1O[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2OC)OC)O[C@H]2[C@H](Oc3ccc(cc3)CCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCC[C@H]([C@@H](OC)CC)C)O)O)O[C@H]([C@@H]([C@H]2OC)O)C)[C@@H]([C@@H]([C@@H]1O)OC)O
Number of atoms185
Net Charge0
Forcefieldmultiple
Molecule ID264090
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1:46:03 (hh:mm:ss)

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