C35H58O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MLYP
FormulaC35H58O3
IUPAC InChI Key
ROORKVDBQFFSHE-KWYXJJOPSA-N
IUPAC InChI
InChI=1S/C35H58O3/c1-7-8-9-10-11-15-32(37)38-27-18-20-34(5)26(22-27)23-31(36)33-29-17-16-28(25(4)14-12-13-24(2)3)35(29,6)21-19-30(33)34/h23-25,27-30,33H,7-22H2,1-6H3/t25-,27+,28-,29+,30+,33+,34+,35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID2051327
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 Time13:20:16 (hh:mm:ss)

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