C23H38O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JFJQ
FormulaC23H38O
IUPAC InChI Key
PBEMFWGJRHQMEI-CALCHBBNSA-N
IUPAC InChI
InChI=1S/C23H38O/c1-8-9-16-10-12-17(13-11-16)18-14-19(22(2,3)4)21(24)20(15-18)23(5,6)7/h14-17,24H,8-13H2,1-7H3/t16-,17+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@@H](CC1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID1670872
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:04:00 (hh:mm:ss)

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