C56H58O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JFKD
FormulaC56H58O8
IUPAC InChI Key
LUUITGXKVJQBRV-LDHXOBTOSA-N
IUPAC InChI
InChI=1S/C56H58O8/c1-38(39-20-8-2-9-21-39)32-45(40-22-10-3-11-23-40)35-49(44-30-18-7-19-31-44)53(56(63)64)51(55(61)62)36-47(42-26-14-5-15-27-42)33-46(41-24-12-4-13-25-41)34-48(43-28-16-6-17-29-43)50(54(59)60)37-52(57)58/h2-31,38,45-51,53H,32-37H2,1H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t38-,45-,46-,47+,48+,49+,50+,51-,53-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@H](C(=O)O)[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C(=O)O)[C@@H]([C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C)C(=O)O
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID323754
Visibility Public
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Format

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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 Time0:20:10 (hh:mm:ss)

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