alpha-L-Glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose | C54H92O46 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IUDR
FormulaC54H92O46
IUPAC InChI Key
KEFAHNNQIPSIMC-XDVJLKGSSA-N
IUPAC InChI
InChI=1S/C54H92O46/c55-1-10-19(64)20(65)30(75)47(85-10)94-39-12(3-57)87-49(32(77)22(39)67)96-41-14(5-59)89-51(34(79)24(41)69)98-43-16(7-61)91-53(36(81)26(43)71)100-45-18(9-63)92-54(37(82)28(45)73)99-44-17(8-62)90-52(35(80)27(44)72)97-42-15(6-60)88-50(33(78)25(42)70)95-40-13(4-58)86-48(31(76)23(40)68)93-38-11(2-56)84-46(83)29(74)21(38)66/h10-83H,1-9H2/t10-,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+,49+,50+,51+,52+,53+,54+/m1/s1
IUPAC Name
Common Namealpha-L-Glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-L-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Number of atoms192
Net Charge0
Forcefieldmultiple
Molecule ID335765
ChemSpider ID35032560
Visibility Public
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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
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time1:14:12 (hh:mm:ss)

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