C36H30O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MN08
FormulaC36H30O16
IUPAC InChI Key
ANSXQWIYMBANSN-AQCULULGSA-N
IUPAC InChI
InChI=1S/C36H32O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h3-9,12,26,29,33-35,37-42,44-48H,1-2,10-11H2/t12-,26+,29-,33+,34+,35-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cc2O[C@H]([C@@H]3CC(=O)C(=C4C(=C(C=C([C@H]4O)O)[C@@H]4Oc5cc(O)cc(c5C[C@H]4O)O)C3)O)[C@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O
Number of atoms82
Net Charge0
Forcefieldmultiple
Molecule ID2051447
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:01:10 (hh:mm:ss)

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