C37H55N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O4ZR
FormulaC37H55N3O7S
IUPAC InChI Key
QVKGSOALHGFOAV-SNGPIKPXSA-N
IUPAC InChI
InChI=1S/C37H56N3O7S/c1-5-16-48-24-7-10-28-29(19-24)39-34(38-28)40-35(45)47-15-14-46-32(44)11-6-21(2)25-8-9-26-33-27(20-31(43)37(25,26)4)36(3)13-12-23(41)17-22(36)18-30(33)42/h10,19,21-23,25-27,30-31,33,38,41-43H,5-9,11-18,20H2,1-4H3,(H,40,45)/t21-,22-,23+,25-,26-,27+,30-,31-,33-,36+,37-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCSC1=CC2=[N]=C(NC2=CC1)NC(=O)OCCOC(=O)CC[C@@H]([C@@H]1CC[C@@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@H]2[C@@H](O)C[C@H]2[C@@]1(C)CC[C@H](C2)O)C
Number of atoms103
Net Charge0
Forcefieldmultiple
Molecule ID1737539
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time0:05:33 (hh:mm:ss)

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