C18H18O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)68OU
FormulaC18H18O7
IUPAC InChI Key
UCEDYRRYYRYVBN-MGNBDDOMSA-N
IUPAC InChI
InChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h10,21-23H,5H2,1-4H3/t10-,18+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)C1=C(O)C[C@@H]2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755104
ChEMBL ID 3247240
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:34:05 (hh:mm:ss)

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