C43H59N4O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JK42
FormulaC43H59N4O12
IUPAC InChI Key
DFJXYAZETIRXMT-IXZZPMOOSA-N
IUPAC InChI
InChI=1S/C43H59N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,46,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23-,24+,25-,29-,34+,35+,39+,43-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C2=O)c2C(=O)/C(=C/NN4CC[N@H+](CC4)C)/C(=C(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C
Number of atoms118
Net Charge1
Forcefieldmultiple
Molecule ID330506
Visibility Public
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Force Field Parameters

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NMR Parameters

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:05:38 (hh:mm:ss)

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