C162H142O32S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_MKR
FormulaC162H142O32S8
IUPAC InChI Key
QEWUQRYWEJGIMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C162H166O32S8/c163-195(164,165)95-15-7-87-187-135-63-47-127(48-64-135)159(128-49-65-136(66-50-128)188-88-8-16-96-196(166,167)168)151-103-119(111-23-3-1-4-24-111)39-79-143(151)145-81-41-121(105-153(145)159)113-27-31-115(32-28-113)123-43-83-147-149-85-45-125(109-157(149)161(155(147)107-123,131-55-71-139(72-56-131)191-91-11-19-99-199(175,176)177)132-57-73-140(74-58-132)192-92-12-20-100-200(178,179)180)117-35-37-118(38-36-117)126-46-86-150-148-84-44-124(108-156(148)162(158(150)110-126,133-59-75-141(76-60-133)193-93-13-21-101-201(181,182)183)134-61-77-142(78-62-134)194-94-14-22-102-202(184,185)186)116-33-29-114(30-34-116)122-42-82-146-144-80-40-120(112-25-5-2-6-26-112)104-152(144)160(154(146)106-122,129-51-67-137(68-52-129)189-89-9-17-97-197(169,170)171)130-53-69-138(70-54-130)190-90-10-18-98-198(172,173)174/h1-6,23-86,103-110,163-186H,7-22,87-102H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OS(CCCCOc1ccc(cc1)C1(c2ccc(cc2)OCCCCS(O)(O)O)c2cc(ccc2c2c1cc(cc2)c1ccc(cc1)c1ccc2c(c1)C(c1ccc(cc1)OCCCCS(O)(O)O)(c1ccc(cc1)OCCCCS(O)(O)O)c1c2ccc(c1)c1ccc(cc1)c1ccc2c(c1)C(c1ccc(cc1)OCCCCS(O)(O)O)(c1ccc(cc1)OCCCCS(O)(O)O)c1c2ccc(c1)c1ccccc1)c1ccc(cc1)c1ccc2c(c1)C(c1ccc(cc1)OCCCCS(O)(O)O)(c1ccc(cc1)OCCCCS(O)(O)O)c1c2ccc(c1)c1ccccc1)(O)O
Number of atoms344
Net Charge-8
Forcefieldmultiple
Molecule ID5931
Visibility Public
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Processing Information

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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 Time2 days, 0:15:14 (hh:mm:ss)

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