C24H30O25 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X8Q3
FormulaC24H30O25
IUPAC InChI Key
GOIKIOHGMNUNBL-AHYPHGJBSA-N
IUPAC InChI
InChI=1S/C24H34O25/c25-1-2(26)13(17(34)35)47-22(7(1)31)45-11-4(28)9(33)24(49-15(11)19(38)39)46-12-5(29)8(32)23(48-16(12)20(40)41)44-10-3(27)6(30)21(42)43-14(10)18(36)37/h1-16,21-33,42H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t1-,2-,3+,4+,5+,6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16+,21+,22-,23+,24+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C([C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)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)O)O)O
Number of atoms79
Net Charge-4
Forcefieldmultiple
Molecule ID355855
Visibility Public
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Processing Information

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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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Current Processing StateCompleted
Total Processing Time0:10:09 (hh:mm:ss)

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