C21H18O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DKDK
FormulaC21H18O6
IUPAC InChI Key
BFGDXTPDNVNFIQ-LJQHDNKASA-N
IUPAC InChI
InChI=1S/C21H20O6/c1-9-6-20-8-21(9,26)4-3-14(20)12-5-11-13(18(22)23)7-27-17(11)10(2)15(12)16(20)19(24)25/h5,7,14,16,26H,1,3-4,6,8H2,2H3,(H,22,23)(H,24,25)/t14-,16+,20-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1c2c([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)cc1c(c2C)occ1C(=O)O
Number of atoms45
Net Charge-2
Forcefieldmultiple
Molecule ID2022799
ChEMBL ID 2407168
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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Current Processing StateCompleted
Total Processing Time1:52:53 (hh:mm:ss)

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