C29H36O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1POM
FormulaC29H36O2
IUPAC InChI Key
JSLKWEGYHJKJRU-JIBACQESSA-N
IUPAC InChI
InChI=1S/C29H36O2/c1-3-5-6-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-23(7-4-2)16-20-27/h9-12,17-18,21-23,27H,3-8,15-16,19-20H2,1-2H3/t23-,27-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OC(=O)[C@@H]1CC[C@H](CC1)CCC
Number of atoms67
Net Charge0
Forcefieldmultiple
Molecule ID1670822
Visibility Public
Molecule Tags

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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 Time0:04:03 (hh:mm:ss)

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