C41H62N12O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T86T
FormulaC41H62N12O12
IUPAC InChI Key
IYUNPILPRMHEMB-XFVIVBKUSA-N
IUPAC InChI
InChI=1S/C41H64N12O12/c1-5-21(4)33(38(62)50-27(16-23-18-45-19-47-23)39(63)53-13-7-9-28(53)40(64)65)52-36(60)26(14-22-10-11-29(54)30(55)15-22)49-37(61)32(20(2)3)51-35(59)25(8-6-12-46-41(43)44)48-34(58)24(42)17-31(56)57/h10-11,15,19-21,24-28,32-33,45-46,54-55H,5-9,12-14,16-18,42-44H2,1-4H3,(H,48,58)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,56,57)(H,64,65)/t21-,24+,25-,26-,27+,28+,32+,33-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]([C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC1=[N]=CNC1)NC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)N)CCCNC(=[NH2])N)Cc1ccc(c(c1)O)O)C
Number of atoms127
Net Charge0
Forcefieldmultiple
Molecule ID29089
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time0:15:38 (hh:mm:ss)

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