C26H25N3O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D3CB
FormulaC26H25N3O11
IUPAC InChI Key
OKNSAAWWLZKJNK-QIBVOEBLSA-N
IUPAC InChI
InChI=1S/C26H27N3O11/c27-14(3-12-7-18(32)23(37)19(33)8-12)25(39)29-15(4-13-9-20(34)24(38)21(35)10-13)26(40)28-2-1-11-5-16(30)22(36)17(31)6-11/h2,5-10,14,28-38H,1,3-4,27H2/b28-2-,29-15-/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C@H](C(=O)/[NH]=C(\C(=O)/[NH]=C\Cc1cc(O)c(c(c1)O)O)/Cc1cc(O)c(c(c1)O)O)Cc1cc(O)c(c(c1)O)O
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID1907791
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time0:03:49 (hh:mm:ss)

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