C98H112O39S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AL2S
FormulaC98H112O39S2
IUPAC InChI Key
ADRGCVGEMJZJJT-MTECYCJWSA-N
IUPAC InChI
InChI=1S/C98H112O39S2/c1-97(2,50-8-18-54(120-5)19-9-50)51-10-20-56(21-11-51)123-60-30-38-65(39-31-60)139(118,119)66-40-32-62(33-41-66)125-58-24-14-53(15-25-58)98(3,4)52-12-22-57(23-13-52)124-61-28-36-64(37-29-61)138(116,117)63-34-26-59(27-35-63)122-55-16-6-49(7-17-55)48-121-90-83(115)96-131-72(47-104)89(90)137-95-82(114)77(109)87(70(45-102)130-95)135-93-80(112)75(107)85(68(43-100)128-93)133-91-78(110)73(105)84(67(42-99)126-91)132-92-79(111)74(106)86(69(44-101)127-92)134-94-81(113)76(108)88(136-96)71(46-103)129-94/h6-41,67-96,99-115H,42-48H2,1-5H3/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)CO[C@H]1[C@@H]2O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]([C@@H]1O)O[C@@H]2CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO)(C)C)(C)C
Number of atoms251
Net Charge0
Forcefieldmultiple
Molecule ID862991
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 Time4:32:02 (hh:mm:ss)

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