C52H79N2O34 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R83Z
FormulaC52H79N2O34
IUPAC InChI Key
HNBXUMHHJYFDAE-RECQWNEASA-N
IUPAC InChI
InChI=1S/C52H80N2O34/c55-10-19-40-27(63)34(70)48(77-19)85-42-21(12-57)79-50(36(72)29(42)65)87-44-23(14-59)81-52(38(74)31(44)67)88-45-24(15-60)80-51(37(73)30(45)66)86-43-22(13-58)78-49(35(71)28(43)64)84-41-20(11-56)76-47(33(69)26(41)62)82-39-18(75-46(83-40)32(68)25(39)61)9-54-7-6-53(16-54)8-17-4-2-1-3-5-17/h1-7,18-52,55-74H,8-16H2/t18-,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-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CN1C=CN(C1)Cc1ccccc1)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
Number of atoms167
Net Charge1
Forcefieldmultiple
Molecule ID346117
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
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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Current Processing StateCompleted
Total Processing Time0:35:58 (hh:mm:ss)

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