C48H66O88S16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8WVA
FormulaC48H66O88S16
IUPAC InChI Key
PXVYCJLZADXYSP-VOWCGQIISA-N
IUPAC InChI
InChI=1S/C48H82O88S16/c49-1-10-27(122-138(61,62)63)20(51)28(123-139(64,65)66)12(114-10)3-108-43-36(131-147(88,89)90)22(53)30(125-141(70,71)72)14(116-43)5-110-45-38(133-149(94,95)96)24(55)32(127-143(76,77)78)16(118-45)7-112-47-40(135-151(100,101)102)26(57)34(129-145(82,83)84)18(120-47)9-113-48-41(136-152(103,104)105)25(56)33(128-144(79,80)81)17(119-48)8-111-46-39(134-150(97,98)99)23(54)31(126-142(73,74)75)15(117-46)6-109-44-37(132-148(91,92)93)21(52)29(124-140(67,68)69)13(115-44)4-107-42-35(130-146(85,86)87)19(50)11(2-106-42)121-137(58,59)60/h10-57H,1-9H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)/t10-,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](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@H]([C@H]([C@@H]8OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]7OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]6OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]5OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]4OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]3OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]2OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OS(=O)(=O)O
Number of atoms218
Net Charge-16
Forcefieldmultiple
Molecule ID366919
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time4:44:09 (hh:mm:ss)

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