C18H26O19 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)J350
FormulaC18H26O19
IUPAC InChI Key
LCLHHZYHLXDRQG-JSXMHARVSA-N
IUPAC InChI
InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2-,3+,4+,5-,6-,7-,8-,9-,10-,11+,12-,16+,17+,18+/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(=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)O)O
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID306608
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:06:07 (hh:mm:ss)

Other conformers for this molecule (1-3 of 3)

Similar compounds (1-4 of 4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
307163 C18H26O19 - 63 0 ATB
306693 C18H26O19 - 63 0 ATB
306362 C18H26O19 - 63 0 ATB
306353 C18H11O19 - 48 0 Error Error
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