C30H52O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)42FZ
FormulaC30H52O10
IUPAC InChI Key
DZLJYXZEPRKSPH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H52O10/c31-21-11-1-2-13-23-37-28(34)18-8-4-15-25-39-30(36)20-10-6-16-26-40-29(35)19-9-5-14-24-38-27(33)17-7-3-12-22-32/h21,32H,1-20,22-26H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC=O
Number of atoms92
Net Charge0
Forcefieldmultiple
Molecule ID2016759
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:06:02 (hh:mm:ss)

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