C38H64N6O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EHR8
FormulaC38H64N6O15
IUPAC InChI Key
JLXXEHFJZZNFDP-MFCMZPTDSA-N
IUPAC InChI
InChI=1S/C38H64N6O15/c1-3-21-27(33(45)51-15-9-39)29(35(47)53-17-11-41)23(57-21)5-7-25-31(37(49)55-19-13-43)32(38(50)56-20-14-44)26(59-25)8-6-24-30(36(48)54-18-12-42)28(22(4-2)58-24)34(46)52-16-10-40/h3-8,21-32H,1-2,9-20H2,39-44H3/b7-5-,8-6+/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CCOC(=O)[C@H]1[CH-](/[CH-]=C\[C@H]2O[C@H]([C@@H]([C@@H]2C(=O)OCC[NH3+])C(=O)OCC[NH3+])C=C)O[C@@H]([C@H]1C(=O)OCC[NH3+])/C=C\[C@@H]1O[C@@H]([C@H]([C@H]1C(=O)OCC[NH3+])C(=O)OCC[NH3+])C=C
Number of atoms123
Net Charge6
Forcefieldmultiple
Molecule ID275383
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 Time0:25:06 (hh:mm:ss)

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