C33H58O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z3Y7
FormulaC33H58O2
IUPAC InChI Key
YPHGVUDOKNRTNM-HMQACDMYSA-N
IUPAC InChI
InChI=1S/C33H58O2/c1-3-5-6-8-26-11-15-27(16-12-26)29-17-19-31(20-18-29)33(34)35-32-23-21-30(22-24-32)28-13-9-25(7-4-2)10-14-28/h25-32H,3-24H2,1-2H3/t25-,26-,27-,28+,29-,30-,31+,32-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)C(=O)O[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)CCC
Number of atoms93
Net Charge0
Forcefieldmultiple
Molecule ID1670784
Visibility Public
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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 Time0:04:05 (hh:mm:ss)

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