C52H76O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IQ4L
FormulaC52H76O18
IUPAC InChI Key
GBWUXFCJNHVWEL-KCFQPAEMSA-N
IUPAC InChI
InChI=1S/C52H76O18/c1-48(2,43(53)54)34-51(6,46(59)69-32-31-68-30-29-67-28-27-66-26-25-65-24-23-64-22-21-63-20-19-62-18-17-61-8)36-50(5,45(57)58)37-52(7,35-49(3,4)44(55)56)47(60)70-42-40-15-11-9-13-38(40)33-39-14-10-12-16-41(39)42/h9-16,33H,17-32,34-37H2,1-8H3,(H,53,54)(H,55,56)(H,57,58)/t50-,51+,52-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[C@](C[C@@](C(=O)O)(C[C@](C(=O)Oc1c2ccccc2cc2c1cccc2)(CC(C(=O)O)(C)C)C)C)(CC(C(=O)O)(C)C)C
Number of atoms146
Net Charge0
Forcefieldmultiple
Molecule ID458693
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 Time0:13:08 (hh:mm:ss)

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