C23H32O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3YVM
FormulaC23H32O2
IUPAC InChI Key
MRGRKXVPBRWOEV-MPIINJLNSA-N
IUPAC InChI
InChI=1S/C23H34O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-20,25H,6-11H2,1-5H3/t17-,18+,19+,20?,21-,22-,23+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=C[C@H]2[C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1C=C2C)CC[C@]3(C)C(=O)C)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID603695
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:59:44 (hh:mm:ss)

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