C18H22O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U35F
FormulaC18H22O7
IUPAC InChI Key
LTVMOWZZAMDTOJ-JQGSHIMMSA-N
IUPAC InChI
InChI=1S/C18H22O7/c1-10-3-2-4-14(21)15(22)6-5-12(19)7-11-8-13(20)9-16(23)17(11)18(24)25-10/h2,4,8-10,14-15,20-23H,3,5-7H2,1H3/b4-2-/t10-,14+,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1C/C=C\[C@@H](O)[C@@H](O)CCC(=O)Cc2c(C(=O)O1)c(O)cc(c2)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016828
ChEMBL ID 2012385
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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Data

Current Processing StateCompleted
Total Processing Time2:15:42 (hh:mm:ss)

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