C60H106O41 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K7OS
FormulaC60H106O41
IUPAC InChI Key
YYQSEUJMYYQPMC-PSQQONFZSA-N
IUPAC InChI
InChI=1S/C60H106O41/c1-20(62)8-82-14-27-48-35(70)42(77)56(90-27)98-50-29(16-84-10-22(3)64)92-58(44(79)37(50)72)100-52-31(18-86-12-24(5)66)94-60(46(81)39(52)74)101-53-32(19-87-13-25(6)67)93-59(45(80)38(53)73)99-51-30(17-85-11-23(4)65)91-57(43(78)36(51)71)97-49-28(15-83-9-21(2)63)89-55(41(76)34(49)69)95-47-26(7-61)88-54(96-48)40(75)33(47)68/h20-81H,7-19H2,1-6H3/t20-,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+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC[C@@H](O)C)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC[C@@H](O)C)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC[C@@H](O)C)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]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)COC[C@H](O)C)[C@H](O)[C@H]4O)COC[C@@H](O)C)[C@H](O)[C@H]3O)COC[C@@H](O)C
Number of atoms207
Net Charge0
Forcefieldmultiple
Molecule ID1633584
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:11:40 (hh:mm:ss)

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