C46H72N6O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q1IT
FormulaC46H72N6O16
IUPAC InChI Key
YUCHZKWTZIYIGT-SXXGTSRUSA-N
IUPAC InChI
InChI=1S/C46H72N6O16/c1-2-59-21-14-34-40(46(58)65-27-20-52)39(45(57)64-26-19-51)33(68-34)13-12-32-38(44(56)63-25-18-50)37(43(55)62-24-17-49)31(67-32)11-10-30-36(42(54)61-23-16-48)35(41(53)60-22-15-47)29(66-30)9-8-28-6-4-3-5-7-28/h3-14,21,29-40H,2,15-20,22-27H2,1,47-52H3/b9-8+,11-10+,13-12-,21-14+/t29-,30+,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCO/C=C/[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3+])C(=O)OCC[NH3+])/C=C\[C@H]1O[CH-]([C@@H]([C@@H]1C(=O)OCC[NH3+])C(=O)OCC[NH3+])/[CH-]=C\[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3+])C(=O)OCC[NH3+])/C=C/c1ccccc1
Number of atoms140
Net Charge6
Forcefieldmultiple
Molecule ID275382
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 Time0:39:11 (hh:mm:ss)

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