C33H41FN4O7S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N7MG
FormulaC33H41FN4O7S2
IUPAC InChI Key
GXQWNXJHPQCQHF-VIDBLSQSSA-N
IUPAC InChI
InChI=1S/C33H42FN4O7S2/c1-18(2)14-38(47(41,42)23-8-9-26-29(13-23)46-32(36-26)35-22-6-7-22)15-28(39)27(11-19-4-3-5-21(34)10-19)37-33(40)45-30-20-12-24-25(30)17-44-31(24)43-16-20/h3-5,8-10,13,18,20,22,24-25,27-31,35,39H,6-7,11-12,14-17H2,1-2H3,(H,37,40)/t20-,24-,25-,27-,28+,29?,30-,31+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O[C@H]1[C@@H]2CO[C@H]3[C@H]([C@@H]1CO3)C2)N[C@H]([C@@H](CN([S+2](=[O-])(=[O-])C1=C[C@H]2C(=[N]=C(S2)NC2CC2)C=C1)CC(C)C)O)Cc1cccc(c1)F
Number of atoms88
Net Charge0
Forcefieldmultiple
Molecule ID428624
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:03 (hh:mm:ss)

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