C35H60O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3H2Z
FormulaC35H60O3
IUPAC InChI Key
RBMCTNMWQCMOLA-DOSNDQIJSA-N
IUPAC InChI
InChI=1S/C35H60O3/c1-7-8-9-10-11-15-32(36)37-26-18-21-34(6)30-19-20-33(5)28(25(4)14-12-13-24(2)3)16-17-29(33)27(30)22-31-35(34,23-26)38-31/h24-31H,7-23H2,1-6H3/t25-,26+,27+,28-,29+,30+,31-,33-,34-,35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)O[C@H]1CC[C@]2([C@]3(C1)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID2051318
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 Time16:40:07 (hh:mm:ss)

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