C62H114O36 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RC6J
FormulaC62H114O36
IUPAC InChI Key
STLHEQKEGLKRFV-HGWIQKIUSA-N
IUPAC InChI
InChI=1S/C62H114O36/c1-27(63)15-82-21-34-33(7)40(69)51(75-8)58(88-34)94-47-36(23-84-17-29(3)65)90-60(53(77-10)42(47)71)96-49-38(25-86-19-31(5)67)92-62(55(79-12)44(49)73)98-50-39(26-87-20-32(6)68)93-61(56(80-13)45(50)74)97-48-37(24-85-18-30(4)66)91-59(54(78-11)43(48)72)95-46-35(22-83-16-28(2)64)89-57(81-14)52(76-9)41(46)70/h27-74H,15-26H2,1-14H3/t27-,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-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]1[C@@H](O[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](COC[C@@H](O)C)[C@H]([C@H]([C@H]1OC)O)O[C@@H]1O[C@H](COC[C@@H](O)C)[C@H]([C@H]([C@H]1OC)O)C)COC[C@@H](O)C)O[C@@H]1[C@@H](COC[C@@H](O)C)O[C@H]([C@@H]([C@@H]1O)OC)O[C@@H]1[C@@H](COC[C@@H](O)C)O[C@H]([C@@H]([C@@H]1O)OC)O[C@H]1[C@@H](COC[C@@H](O)C)O[C@H]([C@@H]([C@@H]1O)OC)OC
Number of atoms212
Net Charge0
Forcefieldmultiple
Molecule ID613256
Visibility Public
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Processing Information

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:51:06 (hh:mm:ss)

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