C23H28O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6F0N
FormulaC23H28O6
IUPAC InChI Key
PTOJVMZPWPAXER-OFZQXGKDSA-N
IUPAC InChI
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2-,17+,19+,20+,22+/m0/s1
IUPAC Name
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)OC[C@H](O)/C=C/[C@@H]1[C@H](C(=O)C[C@H]1O)CC=C=CCCC(=O)OC
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID568928
ChEMBL ID 2104194
Visibility Public
Molecule Tags

Format

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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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Data

Current Processing StateCompleted
Total Processing Time4 days, 11:10:22 (hh:mm:ss)

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