C30H34O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZZL4
FormulaC30H34O2
IUPAC InChI Key
RXUJFJOZCGNAGG-WGDLNXRISA-N
IUPAC InChI
InChI=1S/C30H34O2/c1-19-13-21(3)27(22(4)14-19)11-9-25-17-30(32-8)26(18-29(25)31-7)10-12-28-23(5)15-20(2)16-24(28)6/h9-18H,1-8H3/b11-9+,12-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/c2c(C)cc(cc2C)C)c(cc1/C=C/c1c(C)cc(cc1C)C)OC
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID1402191
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:04:00 (hh:mm:ss)

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