C134H238N22O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)602T
FormulaC134H238N22O21
IUPAC InChI Key
ONWPGHGYSHTTML-MPAWSNPDSA-N
IUPAC InChI
InChI=1S/C134H238N22O21/c1-72(2)137-114(158)93(49-48-92-46-44-43-45-47-92)52-94(115(159)138-73(3)4)53-95(116(160)139-74(5)6)54-96(117(161)140-75(7)8)55-97(118(162)141-76(9)10)56-98(119(163)142-77(11)12)57-99(120(164)143-78(13)14)58-100(121(165)144-79(15)16)59-101(122(166)145-80(17)18)60-102(123(167)146-81(19)20)61-103(124(168)147-82(21)22)62-104(125(169)148-83(23)24)63-105(126(170)149-84(25)26)64-106(127(171)150-85(27)28)65-107(128(172)151-86(29)30)66-108(129(173)152-87(31)32)67-109(130(174)153-88(33)34)68-110(131(175)154-89(35)36)69-111(132(176)155-90(37)38)70-112(133(177)156-91(39)40)134(41,71-135)51-50-113(157)136-42/h43-47,72-91,93-112H,48-70H2,1-42H3,(H,136,157)(H,137,158)(H,138,159)(H,139,160)(H,140,161)(H,141,162)(H,142,163)(H,143,164)(H,144,165)(H,145,166)(H,146,167)(H,147,168)(H,148,169)(H,149,170)(H,150,171)(H,151,172)(H,152,173)(H,153,174)(H,154,175)(H,155,176)(H,156,177)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112+,134+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)CC[C@@]([C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)CCc1ccccc1)(C#N)C
Number of atoms415
Net Charge0
Forcefieldmultiple
Molecule ID884317
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 Time5:54:27 (hh:mm:ss)

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