C40H29O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DNXN
FormulaC40H29O2
IUPAC InChI Key
UMPWZFQJYJGNQH-BGWNEDDSSA-N
IUPAC InChI
InChI=1S/C40H30O2/c1-2-3-20-14-22-8-9-24-15-27-21(17-29(41)42)11-13-25-26-12-10-19-5-4-18-6-7-23-16-28(20)37-32(22)34(24)38(35(25)27)40-36(26)31(19)30(18)33(23)39(37)40/h4-7,10-13,16,20,22,24H,2-3,8-9,14-15,17H2,1H3,(H,41,42)/t20-,22+,24+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@H]1C[C@H]2CC[C@H]3c4c2c2c1cc1ccc5c6c1c2c1c4c2c(C3)c(ccc2c2c1c6c(cc5)cc2)CC(=[O-])O
Number of atoms71
Net Charge-1
Forcefieldmultiple
Molecule ID274336
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 Time0:14:41 (hh:mm:ss)

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