C136H259N9O42 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)IXQQ
FormulaC136H259N9O42
IUPAC InChI Key
ZNUZCIOYROBFNU-RXXNFRFNSA-N
IUPAC InChI
InChI=1S/C136H259N9O42/c1-18-23-28-33-38-43-48-53-58-63-68-73-96(155)137-101-111(161)110(160)87(78-146)172-129(101)180-120-89(80-148)173-130(102(112(120)162)138-97(156)74-69-64-59-54-49-44-39-34-29-24-19-2)181-121-90(81-149)174-131(103(113(121)163)139-98(157)75-70-65-60-55-50-45-40-35-30-25-20-3)182-122-91(82-150)175-132(104(114(122)164)140-99(158)76-71-66-61-56-51-46-41-36-31-26-21-4)183-123-92(83-151)176-133(105(115(123)165)141-100(159)77-72-67-62-57-52-47-42-37-32-27-22-5)184-125-93(84-152)177-135(107(117(125)167)143(9,10)11)186-127-95(86-154)179-136(109(119(127)169)145(15,16)17)187-126-94(85-153)178-134(108(118(126)168)144(12,13)14)185-124-88(79-147)171-128(170)106(116(124)166)142(6,7)8/h87-95,101-136,146-154,160-170H,18-86H2,1-17H3,(H,137,155)(H,138,156)(H,139,157)(H,140,158)(H,141,159)/t87-,88-,89+,90+,91-,92+,93+,94+,95+,101+,102+,103-,104-,105+,106+,107+,108-,109-,110-,111-,112+,113+,114+,115-,116+,117-,118+,119+,120-,121+,122+,123+,124+,125-,126+,127-,128+,129+,130+,131+,132-,133-,134-,135-,136+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)CCCCCCCCCCCCC)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)CCCCCCCCCCCCC)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1NC(=O)CCCCCCCCCCCCC)O)O)CO)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@@H]1O)NC(=O)CCCCCCCCCCCCC)O[C@H]1[C@@H](CO)O[C@H]([C@@H]([C@@H]1O)[N](C)(C)C)O[C@H]1[C@@H](CO)O[C@@H]([C@H]([C@H]1O)[N](C)(C)C)O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)[N](C)(C)C)O[C@@H]1[C@H](CO)O[C@H]([C@@H]([C@H]1O)[N](C)(C)C)O
Number of atoms446
Net Charge4
Forcefieldmultiple
Molecule ID719183
Visibility Public
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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time18:42:11 (hh:mm:ss)

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