C128H159N9O36 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J082
FormulaC128H159N9O36
IUPAC InChI Key
WJGVICAOWUQUNS-RUMPZSFMSA-N
IUPAC InChI
InChI=1S/C128H159N9O36/c1-75(77-30-12-3-13-31-77)66-95(121(158)159)103(112(148)130-49-58-139)88(79-34-16-5-17-35-79)68-97(123(162)163)105(114(150)132-51-60-141)90(81-38-20-7-21-39-81)70-99(125(166)167)107(116(152)134-53-62-143)92(83-42-24-9-25-43-83)72-101(127(170)171)109(118(154)136-55-64-145)94(85-46-28-11-29-47-85)74-102(128(172)173)110(119(155)137-56-65-146)93(84-44-26-10-27-45-84)73-100(126(168)169)108(117(153)135-54-63-144)91(82-40-22-8-23-41-82)71-98(124(164)165)106(115(151)133-52-61-142)89(80-36-18-6-19-37-80)69-96(122(160)161)104(113(149)131-50-59-140)87(78-32-14-4-15-33-78)67-86(120(156)157)76(2)111(147)129-48-57-138/h3-47,75-76,86-110,138-146H,48-74H2,1-2H3,(H,129,147)(H,130,148)(H,131,149)(H,132,150)(H,133,151)(H,134,152)(H,135,153)(H,136,154)(H,137,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)/t75-,76-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-/m0/s
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCNC(=O)[C@@H]([C@@H](c1ccccc1)C[C@H]([C@H]([C@@H](c1ccccc1)C[C@H]([C@H]([C@@H](c1ccccc1)C[C@H]([C@H]([C@@H](c1ccccc1)C[C@H]([C@@H](C(=O)NCCO)C)C(=O)O)C(=O)NCCO)C(=O)O)C(=O)NCCO)C(=O)O)C(=O)NCCO)C(=O)O)[C@H](C(=O)O)C[C@@H]([C@@H]([C@H](C(=O)O)C[C@@H]([C@@H]([C@H](C(=O)O)C[C@@H]([C@@H]([C@H](C(=O)O)C[C@@H]([C@@H]([C@H](C(=O)O)C[C@@H](c1ccccc1)C)C(=O)NCCO)c1ccccc1)C(=O)NCCO)c1ccccc1)C(=O)NCCO)c1ccccc1)C(=O)NCCO)c1ccccc1
Number of atoms332
Net Charge0
Forcefieldmultiple
Molecule ID302745
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 Time9:51:41 (hh:mm:ss)

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