C18H24O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)04WZ
FormulaC18H24O2
IUPAC InChI Key
XVAVQANUJQBBFF-FUHWJXTLSA-N
IUPAC InChI
InChI=1S/C18H24O2/c1-11-8-12-13(9-14(11)19)18(4)7-5-6-17(2,3)16(18)10-15(12)20/h8-9,16,19H,5-7,10H2,1-4H3/t16-,18+/m0/s1
IUPAC Name
(4aS,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Common Name
Canonical SMILES (Daylight)
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C)c(c2)O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825395
ChEMBL ID 3261317
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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Data

Current Processing StateCompleted
Total Processing Time1:32:22 (hh:mm:ss)

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