2-Amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-deoxy-2-[(methoxycarbonyl)amino]-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranose | C56H103N9O39 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)10MY
FormulaC56H103N9O39
IUPAC InChI Key
FLASNYPZGWUPSU-SICDJOISSA-N
IUPAC InChI
InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,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+,55+/m1/s1
IUPAC Name
Common Name2-Amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-deoxy-2-[(methoxycarbonyl)amino]-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranose
Canonical SMILES (Daylight)
OC[C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5N)O)O)CO)[C@@H]([C@H]4N)O)CO)[C@@H]([C@H]3N)O)CO)[C@@H]([C@H]2N)O)CO)[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)N)O[C@H]1[C@H](O)[C@H]([C@@H](O[C@@H]1CO)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)N)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)N)O)CO)CO)NC(=O)OC)CO)N
Number of atoms207
Net Charge0
Forcefieldmultiple
Molecule ID307210
ChemSpider ID64870
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 Time1:10:12 (hh:mm:ss)

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