C98H78O45S15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)87BB
FormulaC98H78O45S15
IUPAC InChI Key
FWENRDVEVCUQKO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C98H108O45S15/c1-52-7-22-68(82(37-52)144(99,100)101)75-30-15-60(45-90(75)152(123,124)125)97(61-16-31-76(91(46-61)153(126,127)128)69-23-8-53(2)38-83(69)145(102,103)104,62-17-32-77(92(47-62)154(129,130)131)70-24-9-54(3)39-84(70)146(105,106)107)59-14-29-67(89(44-59)151(120,121)122)58-13-28-74(88(43-58)150(117,118)119)81-36-21-66(51-96(81)158(141,142)143)98(63-18-33-78(93(48-63)155(132,133)134)71-25-10-55(4)40-85(71)147(108,109)110,64-19-34-79(94(49-64)156(135,136)137)72-26-11-56(5)41-86(72)148(111,112)113)65-20-35-80(95(50-65)157(138,139)140)73-27-12-57(6)42-87(73)149(114,115)116/h7-51,99-143H,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OS(c1cc(ccc1c1ccc(cc1S(O)(O)O)C)C(c1ccc(c(c1)S(O)(O)O)c1ccc(cc1S(O)(O)O)C)(c1ccc(c(c1)S(O)(O)O)c1ccc(cc1S(O)(O)O)C)c1ccc(c(c1)S(O)(O)O)c1ccc(c(c1)S(O)(O)O)c1ccc(cc1S(O)(O)O)C(c1ccc(c(c1)S(O)(O)O)c1ccc(cc1S(O)(O)O)C)(c1ccc(c(c1)S(O)(O)O)c1ccc(cc1S(O)(O)O)C)c1ccc(c(c1)S(O)(O)O)c1ccc(cc1S(O)(O)O)C)(O)O
Number of atoms236
Net Charge0
Forcefieldmultiple
Molecule ID1719521
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 Time3:25:45 (hh:mm:ss)

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