C54H110N9O37 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U9K2
FormulaC54H110N9O37
IUPAC InChI Key
GPNWGBGHJVLSPW-FNGKVCETSA-N
IUPAC InChI
InChI=1S/C54H110N9O37/c55-19-30(75)38(11(2-65)84-46(19)83)93-48-21(57)32(77)40(13(4-67)86-48)95-50-23(59)34(79)42(15(6-69)88-50)97-52-25(61)36(81)44(17(8-71)90-52)99-54-27(63)37(82)45(18(9-72)92-54)100-53-26(62)35(80)43(16(7-70)91-53)98-51-24(60)33(78)41(14(5-68)89-51)96-49-22(58)31(76)39(12(3-66)87-49)94-47-20(56)29(74)28(73)10(1-64)85-47/h10-54,64-83H,1-9H2,55-63H3/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-/m0/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)[NH3])O[C@H]2[C@H](CO)O[C@@H]([C@H]([C@@H]2O)[NH3])O[C@H]2[C@H](CO)O[C@@H]([C@H]([C@@H]2O)[NH3])O[C@H]2[C@@H](CO)O[C@@H]([C@H]([C@@H]2O)[NH3])O)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1[NH3])O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1[NH3])O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1[NH3])O)O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1[NH3])O)O)O)[NH3]
Number of atoms210
Net Charge9
Forcefieldmultiple
Molecule ID1156801
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:36:48 (hh:mm:ss)

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