C33H52O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GGOX
FormulaC33H52O2
IUPAC InChI Key
HNSOCAVSNSWNJJ-DKKXKODQSA-N
IUPAC InChI
InChI=1S/C33H52O2/c1-3-5-6-8-26-11-15-28(16-12-26)30-21-23-32(24-22-30)35-33(34)31-19-17-29(18-20-31)27-13-9-25(7-4-2)10-14-27/h21-29,31H,3-20H2,1-2H3/t25-,26-,27+,28-,29-,31+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)OC(=O)[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)CCC
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID1670791
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:21 (hh:mm:ss)

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