C111H201BrN10O22 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_U0Z
FormulaC111H201BrN10O22
IUPAC InChI Key
XDBCWLYMILHLFN-RMKKCJPQSA-N
IUPAC InChI
InChI=1S/C111H201BrN10O22/c1-80(2)39-38-40-81(3)85-43-44-86-84-42-41-82-69-83(45-47-109(82,15)87(84)46-48-110(85,86)16)144-88(123)99(4,5)70-100(6,89(124)134-59-49-113(18)19)71-101(7,90(125)135-60-50-114(20)21)72-102(8,91(126)136-61-51-115(22)23)73-103(9,92(127)137-62-52-116(24)25)74-104(10,93(128)138-63-53-117(26)27)75-105(11,94(129)139-64-54-118(28)29)76-106(12,95(130)140-65-55-119(30)31)77-107(13,96(131)141-66-56-120(32)33)78-108(14,97(132)142-67-57-121(34)35)79-111(17,112)98(133)143-68-58-122(36)37/h41,80-81,83-87H,38-40,42-79H2,1-37H3/t81-,83-,84-,85-,86-,87+,100+,101+,102-,103+,104-,105+,106-,107+,108+,109-,110-,111-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCOC(=O)[C@@](C[C@@](C(=O)OCCN(C)C)(CC(C(=O)O[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)(C)C)C)(C[C@@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(C[C@@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(C[C@@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(Br)C)C)C)C)C)C)C)C)C)C
Number of atoms345
Net Charge0
Forcefieldmultiple
Molecule ID15587
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 Time0:58:25 (hh:mm:ss)

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