C48H66O88S16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GRRX
FormulaC48H66O88S16
IUPAC InChI Key
KFNSLSUJTRZBJA-JEYZIBGRSA-N
IUPAC InChI
InChI=1S/C48H82O88S16/c49-1-3-20(122-138(68,69)70)6(51)36(124-140(74,75)76)22(114-3)8(53)24-38(126-142(80,81)82)15(60)40(128-144(86,87)88)26(116-24)10(55)28-42(130-146(92,93)94)17(62)44(132-148(98,99)100)30(118-28)12(57)32-46(134-150(104,105)106)19(64)48(136-152(110,111)112)34(120-32)13(58)33-47(135-151(107,108)109)18(63)45(133-149(101,102)103)31(119-33)11(56)29-43(131-147(95,96)97)16(61)41(129-145(89,90)91)27(117-29)9(54)25-39(127-143(83,84)85)14(59)37(125-141(77,78)79)23(115-25)7(52)21-35(123-139(71,72)73)5(50)4(2-113-21)121-137(65,66)67/h3-64H,1-2H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)/t3-,4+,5+,6-,7+,8-,9+,10-,11+,12-,13+,14+,15-,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-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H]([C@@H]([C@@H]2O[C@H]([C@@H]([C@@H]3O[C@H]([C@@H]([C@@H]4O[C@H]([C@@H]([C@@H]5O[C@@H]([C@H]([C@H]([C@@H]5O[S@](=O)(=[O-])O)O)O[S@@](=O)(=[O-])O)[C@@H]([C@@H]5O[C@H]([C@H]([C@H]([C@@H]5OS(=O)(=O)[O-])O)O[S@](=O)(=[O-])O)[C@@H]([C@@H]5O[C@@H]([C@H]([C@H]([C@@H]5O[S@](=O)(=[O-])O)O)O[S@@](=O)(=[O-])O)[C@@H]([C@@H]5OC[C@H]([C@H]([C@@H]5OS(=O)(=O)[O-])O)O[S@](=O)(=[O-])O)O)O)O)O)[C@H]([C@H]([C@@H]4OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)[C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)[C@H]([C@H]([C@@H]2OS(=O)(=O)[O-])O)O[S@](=O)(=[O-])O)O)[C@H]([C@H]([C@@H]1O[S@](=O)(=[O-])O)O)O[S@@](=O)(=[O-])O
Number of atoms218
Net Charge-16
Forcefieldmultiple
Molecule ID364083
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:42:25 (hh:mm:ss)

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