C50H61N7O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BAA8
FormulaC50H61N7O9
IUPAC InChI Key
JNTIGLHQEQLNJY-OMAOMDLVSA-N
IUPAC InChI
InChI=1S/C50H61N7O9/c1-29(2)26-38(44(59)52-37(50(65)66)24-12-13-25-51)55-47(62)42(30(3)4)56-46(61)40(28-33-18-10-7-11-19-33)54-45(60)39(27-32-16-8-6-9-17-32)53-43(58)31(5)57-48(63)35-22-14-20-34-21-15-23-36(41(34)35)49(57)64/h6-11,14-23,29-31,37-40,42H,12-13,24-28,51H2,1-5H3,(H,52,59)(H,53,58)(H,54,60)(H,55,62)(H,56,61)(H,65,66)/t31-,37+,38+,39+,40-,42+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](n1c(=O)c2cccc3c2c(c1=O)ccc3)C)Cc1ccccc1)Cc1ccccc1)CC(C)C
Number of atoms127
Net Charge0
Forcefieldmultiple
Molecule ID2051285
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 (ωB97X/6-31G*) DFT (ωB97X/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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:20:18 (hh:mm:ss)

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