C66H122O49 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U86U
FormulaC66H122O49
IUPAC InChI Key
CIGLAZCYCSJJSS-KHASVQHVSA-N
IUPAC InChI
InChI=1S/C66H122O49/c67-1-15-89-31-36-44(92-18-4-70)50(95-21-7-73)56(99-25-11-77)66(107-36)111-49-40(83)41(84)61(114-58(49)87)109-39(82)34-104-45-37(32-90-16-2-68)108-65(57(100-26-12-78)51(45)96-22-8-74)110-46-38(33-91-17-3-69)106-64(55(98-24-10-76)52(46)97-23-9-75)105-30-35(81)29-103-54-48(94-20-6-72)43(86)62(115-63(54)102-28-14-80)112-53-47(93-19-5-71)42(85)60(101-27-13-79)113-59(53)88/h35-88H,1-34H2/t35-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,56+,57+,58-,59-,60+,61+,62+,63-,64+,65-,66-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC[C@H]1O[C@@H](OC[C@H](CO[C@@H]2[C@@H](OCCO)O[C@H]([C@@H]([C@H]2OCCO)O)O[C@@H]2[C@@H](O)O[C@H]([C@@H]([C@H]2OCCO)O)OCCO)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COCCO)[C@H]([C@@H]([C@H]1OCCO)OCCO)OC[C@H](O[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](COCCO)[C@H]([C@@H]([C@H]1OCCO)OCCO)OCCO)O)OCCO)OCCO
Number of atoms237
Net Charge0
Forcefieldmultiple
Molecule ID355994
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

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 Time2:23:49 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use