C56H40O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DDT2
FormulaC56H40O16
IUPAC InChI Key
NWEXEFLZNBGSJP-MOUTVQLLSA-N
IUPAC InChI
InChI=1S/C56H40O16/c1-21-29-13-34-23(3)31-15-36-24(4)32-16-35-22(2)30-14-33(21)45-18-42(30)66-50-10-26(58)7-39(63)55(50)71-47(35)20-44(32)68-52-12-28(60)8-40(64)56(52)72-48(36)19-43(31)67-51-11-27(59)6-38(62)54(51)70-46(34)17-41(29)65-49-9-25(57)5-37(61)53(49)69-45/h5-24,57-64H,1-4H3/t21-,22-,23-,24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cc(O)c2c(c1)Oc1cc3Oc4c(O)cc(cc4Oc4c5[C@H](c3cc1[C@H](c1c(O2)cc2Oc3cc(O)cc(c3Oc3c([C@@H](c2c1)C)cc1[C@H](c(c5)c(c4)Oc2c(Oc1c3)cc(cc2O)O)C)O)C)C)O
Number of atoms112
Net Charge0
Forcefieldmultiple
Molecule ID438458
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:48 (hh:mm:ss)

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