C32H50O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MB07
FormulaC32H50O2
IUPAC InChI Key
LCOGJPXBBIRCAF-BACQFHHNSA-N
IUPAC InChI
InChI=1S/C32H50O2/c1-3-5-7-25-10-14-27(15-11-25)29-20-22-31(23-21-29)34-32(33)30-18-16-28(17-19-30)26-12-8-24(6-4-2)9-13-26/h20-28,30H,3-19H2,1-2H3/t24-,25-,26-,27-,28-,30-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)OC(=O)[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)CCC
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID1670788
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time0:02:59 (hh:mm:ss)

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