C36H44O37 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BOLY
FormulaC36H44O37
IUPAC InChI Key
SAJWPTZTWGBOFP-SCJGPTBOSA-N
IUPAC InChI
InChI=1S/C36H50O37/c37-1-2(38)19(25(50)51)69-32(9(1)45)65-15-4(40)11(47)34(71-21(15)27(54)55)67-17-6(42)13(49)36(73-23(17)29(58)59)68-18-7(43)12(48)35(72-24(18)30(60)61)66-16-5(41)10(46)33(70-22(16)28(56)57)64-14-3(39)8(44)31(62)63-20(14)26(52)53/h1-24,31-49,62H,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t1-,2-,3+,4+,5+,6+,7+,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24-,31+,32+,33+,34+,35+,36+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)C(=O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O
Number of atoms117
Net Charge-6
Forcefieldmultiple
Molecule ID363473
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 Time0:26:09 (hh:mm:ss)

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