C84H142O71 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)YV7E
FormulaC84H142O71
IUPAC InChI Key
AUCZZLAALCHCBQ-QZIPZRAZSA-N
IUPAC InChI
InChI=1S/C84H142O71/c85-1-15-29(99)33(103)45(115)72(130-15)144-59-20(6-90)134-74(46(116)35(59)105)147-62-23(9-93)140-79(52(122)41(62)111)154-69-31(101)17(3-87)132-83(56(69)126)151-66-27(13-97)138-77(50(120)39(66)109)146-61-22(8-92)136-76(48(118)37(61)107)149-64-25(11-95)142-81(54(124)43(64)113)155-70-32(102)18(4-88)133-84(57(70)127)152-67-28(14-98)139-78(51(121)40(67)110)145-60-21(7-91)135-75(47(117)36(60)106)148-63-24(10-94)141-80(53(123)42(63)112)153-68-30(100)16(2-86)131-82(55(68)125)150-65-26(12-96)137-73(49(119)38(65)108)143-58-19(5-89)129-71(128)44(114)34(58)104/h15-128H,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](O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2O)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]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2O)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]([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]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[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]([C@@H]([C@H]1O)O)O)O)O)O
Number of atoms297
Net Charge0
Forcefieldmultiple
Molecule ID369819
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:

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

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:12:20 (hh:mm:ss)

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