C81H92O28 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K6YJ
FormulaC81H92O28
IUPAC InChI Key
RWYKESRENLAKMN-PPAPSERESA-N
IUPAC InChI
InChI=1S/C81H92O28/c1-41(87)72(90)47-25-50-51(35-83)75(108-80(50)67(31-47)100-9)44-16-21-57(63(29-44)96-5)104-70(37-85)78(46-14-18-54(88)60(28-46)93-2)109-81-55(89)26-48(34-68(81)101-10)79(106-59-20-15-43(27-62(59)95-4)73(91)69(36-84)103-56-19-13-42(12-11-23-82)24-61(56)94-3)71(38-86)105-58-22-17-45(30-64(58)97-6)76-52-39-102-40-53(52)77(107-76)49-32-65(98-7)74(92)66(33-49)99-8/h11-22,24-34,41,51-53,69-73,75-79,82-92H,23,35-40H2,1-10H3/b12-11+/t41-,51-,52-,53+,69+,70-,71+,72-,73-,75+,76-,77-,78+,79-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@@H]([C@@H](Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H]2[C@H]1COC2)c1cc(OC)c(c(c1)OC)O)CO)c1cc(O)c(c(c1)OC)O[C@H]([C@H](Oc1ccc(cc1OC)[C@@H]1Oc2c([C@H]1CO)cc(cc2OC)[C@@H]([C@H](O)C)O)CO)c1ccc(c(c1)OC)O)O)CO
Number of atoms201
Net Charge0
Forcefieldmultiple
Molecule ID1671320
Visibility Public
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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:26:00 (hh:mm:ss)

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