C35H40O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NY39
FormulaC35H40O4
IUPAC InChI Key
WXMDMGMXDKBOIN-SANMLTNESA-N
IUPAC InChI
InChI=1S/C35H40O4/c1-3-5-13-26(4-2)25-39-35(37)33-18-11-10-17-32(33)34(36)38-21-12-6-7-14-27-19-20-30-23-28-15-8-9-16-29(28)24-31(30)22-27/h8-11,15-20,22-24,26H,3-7,12-14,21,25H2,1-2H3/t26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H](COC(=O)c1ccccc1C(=O)OCCCCCc1ccc2c(c1)cc1c(c2)cccc1)CC
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID367124
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:08:22 (hh:mm:ss)

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