C28H42N2O29S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)UFAQ
FormulaC28H42N2O29S2
IUPAC InChI Key
TZADOBFCMDCWTC-FYKWDBFYSA-N
IUPAC InChI
InChI=1S/C28H44N2O29S2/c1-5(33)29-9-18(16(58-60(45,46)47)7(3-31)51-25(9)44)53-28-15(39)20(14(38)22(57-28)24(42)43)55-26-10(30-6(2)34)19(17(8(4-32)52-26)59-61(48,49)50)54-27-13(37)11(35)12(36)21(56-27)23(40)41/h7-22,25-28,31-32,35-39,44H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)/t7-,8-,9-,10-,11+,12+,13-,14+,15-,16+,17+,18-,19-,20+,21+,22+,25-,26+,27-,28-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@@H]3O[S@](=O)(=[O-])O)CO)O[C@@H]([C@H]2O)C(=O)O)[C@@H]([C@H]([C@H]1O[S@](=O)(=[O-])O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C
Number of atoms103
Net Charge-2
Forcefieldmultiple
Molecule ID458676
Visibility Public
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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 Time0:13:07 (hh:mm:ss)

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