C116H173N3O96 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S9KA
FormulaC116H173N3O96
IUPAC InChI Key
SWGWGUGDLKBIBG-LWXXNQJQSA-N
IUPAC InChI
InChI=1S/C116H173N3O96/c1-69(202-103(140)188-57-73(5)206-107(144)192-61-77(9)210-111(148)196-65-81(13)214-115(152)198-67-83(15)212-113(150)194-63-79(11)208-109(146)190-59-75(7)204-105(142)186-55-71(3)200-101(138)182-51-49-180-99(136)178-47-45-176-97(134)174-43-41-172-95(132)170-39-37-168-93(130)166-35-33-164-91(128)162-31-29-160-89(126)158-27-25-156-87(124)154-23-21-120)53-184-85(122)118-19-17-117-18-20-119-86(123)185-54-70(2)203-104(141)189-58-74(6)207-108(145)193-62-78(10)211-112(149)197-66-82(14)215-116(153)199-68-84(16)213-114(151)195-64-80(12)209-110(147)191-60-76(8)205-106(143)187-56-72(4)201-102(139)183-52-50-181-100(137)179-48-46-177-98(135)175-44-42-173-96(133)171-40-38-169-94(131)167-36-34-165-92(129)163-32-30-161-90(127)159-28-26-157-88(125)155-24-22-121/h69-84,117,120-121H,17-68H2,1-16H3,(H,118,122)(H,119,123)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)NCCNCCNC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms388
Net Charge0
Forcefieldmultiple
Molecule ID1249826
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 Time8:42:31 (hh:mm:ss)

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