C38H62O31 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y5BE
FormulaC38H62O31
IUPAC InChI Key
KJUPAFPYCDMQJA-VCZLMNHQSA-N
IUPAC InChI
InChI=1S/C38H62O31/c1-8(45)57-32-25(56)31-14(7-44)63-38(32)69-30-13(6-43)62-36(24(55)19(30)50)67-28-11(4-41)60-34(22(53)17(28)48)65-26-9(2-39)58-33(20(51)15(26)46)64-27-10(3-40)59-35(21(52)16(27)47)66-29-12(5-42)61-37(68-31)23(54)18(29)49/h9-44,46-56H,2-7H2,1H3/t9-,10-,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-/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](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)CO)[C@H](OC(=O)C)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO
Number of atoms131
Net Charge0
Forcefieldmultiple
Molecule ID214869
Visibility Public
Molecule Tags

Format

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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 Time0:22:51 (hh:mm:ss)

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