C29H40O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7LEC
FormulaC29H40O3
IUPAC InChI Key
ZIPVEHGURPTFEO-RQNOJGIXSA-N
IUPAC InChI
InChI=1S/C29H40O3/c1-3-5-7-9-23-10-12-24(13-11-23)25-14-20-28(21-15-25)32-29(30)26-16-18-27(19-17-26)31-22-8-6-4-2/h14-21,23-24H,3-13,22H2,1-2H3/t23-,24-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID1670810
Visibility Public
Molecule Tags

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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 Time0:04:44 (hh:mm:ss)

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