C34H36O25 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5OWE
FormulaC34H36O25
IUPAC InChI Key
SCTAIXCAECJCNP-ZDTNNWJZSA-N
IUPAC InChI
InChI=1S/C34H36O25/c1-11(23(36)37)51-26(42)12(2)52-28(44)14(4)55-32(48)19(35)20(58-31(47)18-9-7-17(8-10-18)24(38)39)33(49)59-30(46)16(6)54-27(43)13(3)53-29(45)15(5)56-34(50)22-21(57-22)25(40)41/h7-16,19-22,35H,1-6H3,(H,36,37)(H,38,39)(H,40,41)/t11-,12-,13-,14-,15-,16-,19-,20+,21-,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@H]1O[C@@H]1C(=O)O)C)C)C)OC(=O)[C@@H]([C@@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)O)C)C)C)O)OC(=O)c1ccc(cc1)C(=O)O
Number of atoms95
Net Charge0
Forcefieldmultiple
Molecule ID1249875
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 Time0:05:59 (hh:mm:ss)

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