C48H84O21 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U1C1
FormulaC48H84O21
IUPAC InChI Key
IHQUTZBYJHUPCE-MXENYOBDSA-N
IUPAC InChI
InChI=1S/C48H84O21/c1-35(36(50)57-8)29-44(3,38(52)59-10)31-46(5,40(54)61-12)33-48(7,42(56)63-14)34-47(6,41(55)62-13)32-45(4,39(53)60-11)30-43(2,37(51)58-9)15-17-64-19-21-66-23-25-68-27-28-69-26-24-67-22-20-65-18-16-49/h35,49H,15-34H2,1-14H3/t35-,43-,44+,45-,46+,47+,48+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@H](C(=O)OC)C)C)C)C)C)C)C
Number of atoms153
Net Charge0
Forcefieldmultiple
Molecule ID302598
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 Time0:12:04 (hh:mm:ss)

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