C30H38N2O47S7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MT2R
FormulaC30H38N2O47S7
IUPAC InChI Key
SMVBVRIYTMRFFQ-QIONQMDISA-N
IUPAC InChI
InChI=1S/C30H52N2O47S7/c33-4-1-5(23(38)39)68-29(14(4)77-84(57,58)59)72-15-6(2-66-82(51,52)53)69-28(8(10(15)34)31-80(45,46)47)75-18-13(37)20(79-86(63,64)65)30(76-22(18)25(42)43)73-16-7(3-67-83(54,55)56)70-27(9(11(16)35)32-81(48,49)50)74-17-12(36)19(78-85(60,61)62)26(44)71-21(17)24(40)41/h4-22,26-37,44-50H,1-3H2,(H,38,39)(H,40,41)(H,42,43)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18-,19+,20+,21+,22+,26+,27+,28+,29-,30+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(O)(O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(O)(O)O)O)O[C@@H]1O[C@H](C[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O)O)OS(=O)(=O)O
Number of atoms124
Net Charge-10
Forcefieldmultiple
Molecule ID475102
Visibility Public
Molecule Tags

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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 Time0:23:10 (hh:mm:ss)

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