C35H60O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JES5
FormulaC35H60O3
IUPAC InChI Key
RGUWWAFSSFVXMZ-UOIFMQIYSA-N
IUPAC InChI
InChI=1S/C35H60O3/c1-6-7-8-9-10-14-33(37)38-28-19-21-34(4)27(23-28)15-16-29-31-18-17-30(35(31,5)22-20-32(29)34)26(3)13-11-12-25(2)24-36/h15,25-26,28-32,36H,6-14,16-24H2,1-5H3/t25-,26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC[C@H](CO)C)C)C)C1)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID2051336
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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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:03:00 (hh:mm:ss)

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