C172H170O12S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)51LS
FormulaC172H170O12S4
IUPAC InChI Key
XMOKHMUGHZVDNU-UDFOBLIHSA-N
IUPAC InChI
InChI=1S/C172H182O12S4/c1-15-121-28-59-136(60-29-121)120(14)104-154(138-63-32-123(17-3)33-64-138)106-156(140-67-36-125(19-5)37-68-140)108-158(142-71-40-127(21-7)41-72-142)114-166(150-88-96-170(97-89-150)186(176,177)178)115-161(145-77-46-130(24-10)47-78-145)111-162(146-79-48-131(25-11)49-80-146)116-167(151-90-98-171(99-91-151)187(179,180)181)117-163(147-81-50-132(26-12)51-82-147)112-164(148-83-52-133(27-13)53-84-148)118-168-119-165(149-85-54-135(55-86-149)102-103-184-188(182,183)172-100-92-152(168)93-101-172)113-160(144-75-44-129(23-9)45-76-144)110-159(143-73-42-128(22-8)43-74-143)109-157(141-69-38-126(20-6)39-70-141)107-155(139-65-34-124(18-4)35-66-139)105-153(137-61-30-122(16-2)31-62-137)87-56-134-57-94-169(95-58-134)185(173,174)175/h15-55,57-86,88-101,120,153-168,173-183H,1-13,56,87,102-119H2,14H3/t120-,153+,154-,155+,156-,157+,158-,159+,160+,161+,162-,163+,164-,165+,166-,167-,168-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=Cc1ccc(cc1)[C@@H](C[C@@H](c1ccc(cc1)S(O)(O)O)C[C@@H](c1ccc(cc1)C=C)C[C@@H](c1ccc(cc1)C=C)C[C@@H](c1ccc(cc1)S(O)(O)O)C[C@@H](c1ccc(cc1)C=C)C[C@@H](c1ccc(cc1)C=C)C[C@@H](c1ccc(cc1)C=C)C[C@@H](c1ccc(cc1)C=C)C)C[C@H](c1ccc(cc1)C=C)C[C@H]1C[C@@H](C[C@H](c2ccc(cc2)C=C)C[C@H](c2ccc(cc2)C=C)C[C@H](c2ccc(cc2)C=C)C[C@H](c2ccc(cc2)C=C)C[C@H](c2ccc(cc2)C=C)CCc2ccc(cc2)S(O)(O)O)c2ccc(cc2)CCOS(c2ccc1cc2)(O)O
Number of atoms358
Net Charge-4
Forcefieldmultiple
Molecule ID701651
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
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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 Time10:26:07 (hh:mm:ss)

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