C35H60O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J3SH
FormulaC35H60O3
IUPAC InChI Key
XHHWKSZYQSQXKP-UOIFMQIYSA-N
IUPAC InChI
InChI=1S/C35H60O3/c1-6-7-8-9-10-14-33(37)38-24-25(2)12-11-13-26(3)30-17-18-31-29-16-15-27-23-28(36)19-21-34(27,4)32(29)20-22-35(30,31)5/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)OC[C@@H](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
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID2051337
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 Time8:02:28 (hh:mm:ss)

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