C48H90N8O33 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)DFD4
FormulaC48H90N8O33
IUPAC InChI Key
IGKZERXDPXWTQA-GKLKHZBPSA-N
IUPAC InChI
InChI=1S/C48H90N8O33/c49-17-27(67)34(10(2-58)75-41(17)74)83-43-19(51)29(69)36(12(4-60)77-43)85-45-21(53)31(71)38(14(6-62)79-45)87-47-23(55)33(73)40(16(8-64)81-47)89-48-24(56)32(72)39(15(7-63)82-48)88-46-22(54)30(70)37(13(5-61)80-46)86-44-20(52)28(68)35(11(3-59)78-44)84-42-18(50)26(66)25(65)9(1-57)76-42/h9-48,57-74H,1-8,49-56H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,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+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)N
Number of atoms179
Net Charge0
Forcefieldmultiple
Molecule ID366339
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:

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

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:48:38 (hh:mm:ss)

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