C71H120O60 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)EHFP
FormulaC71H120O60
IUPAC InChI Key
LXUBCUNUANHJIU-AAOYGVKASA-N
IUPAC InChI
InChI=1S/C71H120O60/c72-1-14-26(82)29(85)42(98)62(114-14)111-11-23-58(129-64-44(100)31(87)28(84)16(3-74)116-64)38(94)50(106)70(122-23)128-56-21(8-79)119-67(47(103)35(56)91)130-57-22(10-110-61-41(97)25(81)13(80)9-109-61)121-69(49(105)37(57)93)126-55-20(7-78)120-68(48(104)36(55)92)131-59-24(12-112-63-43(99)30(86)27(83)15(2-73)115-63)123-71(51(107)39(59)95)127-54-19(6-77)118-66(46(102)34(54)90)125-53-18(5-76)117-65(45(101)33(53)89)124-52-17(4-75)113-60(108)40(96)32(52)88/h13-108H,1-12H2/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,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-,67-,68-,69-,70-,71-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
Number of atoms251
Net Charge0
Forcefieldmultiple
Molecule ID335248
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) 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.

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Data

Current Processing StateCompleted
Total Processing Time3:24:48 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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