C17H26O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G5UJ
FormulaC17H26O3
IUPAC InChI Key
LDEHIZSFHFOEKN-WBQNTZJQSA-N
IUPAC InChI
InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,10,12,15-16H,7-9H2,1-5H3/t12-,15+,16+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@@H]1C(C)C)CC=C(C(=O)C2)C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1805191
Visibility Public
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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 (B3LYP/6-31G*) DFT (B3LYP/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 Time2:10:22 (hh:mm:ss)

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