C26H38O25S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)E7QR
FormulaC26H38O25S2
IUPAC InChI Key
SAIOJKCKXZGOIX-DSKYONPHSA-N
IUPAC InChI
InChI=1S/C26H42O25S2/c1-5-3-8(11(28)20(50-52(39,40)41)17(5)48-26-15(32)12(29)14(31)22(49-26)24(36)37)47-19-7(23(34)35)4-9(10(27)13(19)30)46-18-6(2)45-25(38)16(33)21(18)51-53(42,43)44/h5-22,25-33,38H,3-4H2,1-2H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17-,18-,19-,20+,21+,22-,25-,26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C([C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H]([C@H]([C@@H]2OS(=O)(=O)[O-])O)O)[C@@H]([C@@H]([C@@H]1O[C@@H]1C[C@@H](C)[C@H]([C@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]1O[C@@H](C(=[O-])O)[C@H]([C@H]([C@@H]1O)O)O)O)O)O
Number of atoms91
Net Charge-4
Forcefieldmultiple
Molecule ID615338
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 Time0:08:06 (hh:mm:ss)

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