C29H32O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DVGX
FormulaC29H32O
IUPAC InChI Key
GKCJYSFXBMYDGI-LQVFFPTPSA-N
IUPAC InChI
InChI=1S/C29H32O/c1-22-18-28(26-16-10-5-11-17-26)29(30,23(2)19-24-12-6-3-7-13-24)21-27(22)20-25-14-8-4-9-15-25/h3-18,23,27-28,30H,19-21H2,1-2H3/t23-,27-,28+,29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C[C@H](c2ccccc2)[C@@](C[C@@H]1Cc1ccccc1)(O)[C@H](Cc1ccccc1)C
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID1249929
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:04:23 (hh:mm:ss)

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