C43H74O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R9ED
FormulaC43H74O10
IUPAC InChI Key
UGLGCSDIGNZMEG-MQWCFUGUSA-N
IUPAC InChI
InChI=1S/C43H74O10/c1-32(2)12-9-13-33(3)14-10-15-34(4)16-11-20-43(8)21-19-38-37(7)41(35(5)36(6)42(38)53-43)52-40(46)18-17-39(45)51-31-30-50-29-28-49-27-26-48-25-24-47-23-22-44/h32-34,44H,9-31H2,1-8H3/t33-,34+,43+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@H](CCCC(C)C)C)C
Number of atoms127
Net Charge0
Forcefieldmultiple
Molecule ID23045
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:11:30 (hh:mm:ss)

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