C84H140O70 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)OFO2
FormulaC84H140O70
IUPAC InChI Key
MZYYMHBTALLPBX-WUGKIVSMSA-N
IUPAC InChI
InChI=1S/C84H140O70/c85-1-15-57-29(99)43(113)71(127-15)142-58-16(2-86)129-73(45(115)31(58)101)144-60-18(4-88)131-75(47(117)33(60)103)146-62-20(6-90)133-77(49(119)35(62)105)148-64-22(8-92)135-79(51(121)37(64)107)150-66-24(10-94)137-81(53(123)39(66)109)152-68-26(12-96)139-83(55(125)41(68)111)154-70-28(14-98)140-84(56(126)42(70)112)153-69-27(13-97)138-82(54(124)40(69)110)151-67-25(11-95)136-80(52(122)38(67)108)149-65-23(9-93)134-78(50(120)36(65)106)147-63-21(7-91)132-76(48(118)34(63)104)145-61-19(5-89)130-74(46(116)32(61)102)143-59-17(3-87)128-72(141-57)44(114)30(59)100/h15-126H,1-14H2/t15-,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-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@@H]7[C@H](O[C@H](O[C@@H]8[C@H](O[C@H](O[C@@H]9[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO
Number of atoms294
Net Charge0
Forcefieldmultiple
Molecule ID543830
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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Current Processing StateCompleted
Total Processing Time3:21:08 (hh:mm:ss)

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