C35H60O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)48K4
FormulaC35H60O3
IUPAC InChI Key
OYWQEAYKAQSYBB-JDKOAKHNSA-N
IUPAC InChI
InChI=1S/C35H60O3/c1-7-8-9-10-11-15-32(37)38-31-23-26-22-27(36)18-20-34(26,5)30-19-21-35(6)28(16-17-29(35)33(30)31)25(4)14-12-13-24(2)3/h23-25,27-31,33,36H,7-22H2,1-6H3/t25-,27+,28-,29+,30+,31+,33+,34+,35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)O[C@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID2051326
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 Time9:40:11 (hh:mm:ss)

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