C35H60O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OX04
FormulaC35H60O3
IUPAC InChI Key
OTLSVKNYXNVWJE-FWJKXKDPSA-N
IUPAC InChI
InChI=1S/C35H60O3/c1-7-8-9-10-11-14-32(37)38-33(3,4)21-12-13-25(2)29-17-18-30-28-16-15-26-24-27(36)19-22-34(26,5)31(28)20-23-35(29,30)6/h15,25,27-31,36H,7-14,16-24H2,1-6H3/t25-,27+,28+,29-,30+,31+,34+,35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)OC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)(C)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID2051335
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 Time6:03:26 (hh:mm:ss)

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