C27H49N9O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YM3U
FormulaC27H49N9O16
IUPAC InChI Key
ZLUKVCCRTOIPJZ-LSHWXRCHSA-N
IUPAC InChI
InChI=1S/C27H49N9O16/c1-11(2)29-21(46)13(4-38)31-23(48)15(6-40)33-25(50)17(8-42)35-27(52)19(10-44)36-26(51)18(9-43)34-24(49)16(7-41)32-22(47)14(5-39)30-20(45)12(28)3-37/h11-19,37-44H,3-10,28H2,1-2H3,(H,29,46)(H,30,45)(H,31,48)(H,32,47)(H,33,50)(H,34,49)(H,35,52)(H,36,51)/t12-,13+,14-,15+,16-,17+,18-,19+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)C)CO)CO)CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CO)N)CO)CO)CO
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID36619
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:22:20 (hh:mm:ss)

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