C27H42O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KND6
FormulaC27H42O2
IUPAC InChI Key
QDZHKLQGOIWETL-ZKXXNWRKSA-N
IUPAC InChI
InChI=1S/C27H42O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h11-12,19-21,23-25H,3-10,13-18H2,1-2H3/t21-,23-,24-,25+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)OC(=O)[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)CCC
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID1670794
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time0:03:27 (hh:mm:ss)

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