C43H50N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)65HX
FormulaC43H50N2O6
IUPAC InChI Key
IJHSQEPWZYGAMM-LWQYYNMXSA-N
IUPAC InChI
InChI=1S/C43H50N2O6/c1-3-5-7-11-15-27(16-12-8-6-4-2)45-42(48)34-23-19-30-28-17-21-32-38-33(41(47)44(40(32)46)25-13-9-10-14-26-51-50)22-18-29(36(28)38)31-20-24-35(43(45)49)39(34)37(30)31/h17-24,27,30,35,50H,3-16,25-26H2,1-2H3/t30-,35+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OOCCCCCCn1c(=O)c2ccc3c4c2c(c1=O)ccc4C1=C2[C@H]3C=CC3=C2[C@@H](C=C1)C(=O)N(C3=O)C(CCCCCC)CCCCCC
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID302640
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:04 (hh:mm:ss)

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