C35H60O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3SB9
FormulaC35H60O3
IUPAC InChI Key
REKSWTMBJKMUPQ-GTSGMXBCSA-N
IUPAC InChI
InChI=1S/C35H60O3/c1-7-8-9-10-11-12-33(37)38-27-19-21-34(5)26(23-27)14-15-28-30-17-16-29(35(30,6)22-20-31(28)34)25(4)32(36)18-13-24(2)3/h14,24-25,27-32,36H,7-13,15-23H2,1-6H3/t25-,27-,28-,29+,30-,31-,32-,34-,35+/m0/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]([C@H](CCC(C)C)O)C)C)C1)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID2051330
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 Time9:01:59 (hh:mm:ss)

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