C35H47N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S4FX
FormulaC35H47N3O4
IUPAC InChI Key
VVTNPFCQNZJLDN-JHOUSYSJSA-N
IUPAC InChI
InChI=1S/C35H47N3O4/c1-6-15-36-30-17-26(23-41-4)16-28(21-30)34(40)38-32(19-25-9-7-12-31(18-25)42-5)33(39)22-37-35(13-14-35)29-11-8-10-27(20-29)24(2)3/h7-12,16-18,20-21,24,32-33,36-37,39H,6,13-15,19,22-23H2,1-5H3,(H,38,40)/t32-,33+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCNc1cc(COC)cc(c1)C(=O)N[C@H]([C@@H](CNC1(CC1)c1cccc(c1)C(C)C)O)Cc1cccc(c1)OC
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID338042
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:00 (hh:mm:ss)

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