C56H56N8O12Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6R6S
FormulaC56H56N8O12Zn
IUPAC InChI Key
QIFDXSSGXZZSTK-HLOFTBFBSA-N
IUPAC InChI
InChI=1S/C56H56N8O12.Zn/c1-53(2)69-25-33(73-53)21-65-29-9-13-37-41(17-29)49-57-45(37)62-50-43-19-31(67-23-35-27-71-55(5,6)75-35)11-15-39(43)47(59-50)64-52-44-20-32(68-24-36-28-72-56(7,8)76-36)12-16-40(44)48(60-52)63-51-42-18-30(10-14-38(42)46(58-51)61-49)66-22-34-26-70-54(3,4)74-34;/h9-20,33-36H,21-28H2,1-8H3;/q-2;+2/t33-,34-,35-,36-;/m1./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1(C)OC[C@H](O1)COC1=CCC2=C(C1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@@]7([N]=1C2=[N]=[C]1=c2cc(OC[C@@H]8COC(O8)(C)C)ccc2=[C](=[N]=C6c2c5ccc(c2)OC[C@@H]2COC(O2)(C)C)N71)n34)OC[C@@H]1COC(O1)(C)C
Number of atoms133
Net Charge0
Forcefieldmultiple
Molecule ID37041
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time20:23:53 (hh:mm:ss)

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