C35H48ClN3O10S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NAVN
FormulaC35H48ClN3O10S
IUPAC InChI Key
ANZJBCHSOXCCRQ-FKUXLPTCSA-N
IUPAC InChI
InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SCCC(=O)N([C@H](C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@@]1(C)O4)C)OC(=O)N3)O)OC)/C)cc(c2Cl)OC)C)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID367074
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 Time0:08:11 (hh:mm:ss)

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