C53H81N2O34 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)5K4S
FormulaC53H81N2O34
IUPAC InChI Key
DKUPZMNEGDKFQO-DKAMYLFYSA-N
IUPAC InChI
InChI=1S/C53H82N2O34/c1-17(18-5-3-2-4-6-18)55-8-7-54(16-55)9-19-40-26(62)33(69)47(76-19)84-41-20(10-56)78-49(35(71)28(41)64)86-43-22(12-58)80-51(37(73)30(43)66)88-45-24(14-60)82-53(39(75)32(45)68)89-46-25(15-61)81-52(38(74)31(46)67)87-44-23(13-59)79-50(36(72)29(44)65)85-42-21(11-57)77-48(83-40)34(70)27(42)63/h2-8,17,19-53,56-75H,9-16H2,1H3/t17-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)C[n+]1ccn(c1)[C@H](c1ccccc1)C)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
Number of atoms170
Net Charge1
Forcefieldmultiple
Molecule ID350969
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 Time0:28:03 (hh:mm:ss)

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