C43H67N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)USB1
FormulaC43H67N3O7S
IUPAC InChI Key
SQOYYWODMLWDHO-QJGYVJACSA-N
IUPAC InChI
InChI=1S/C43H68N3O7S/c1-5-22-54-30-13-16-34-35(25-30)45-40(44-34)46-41(51)53-21-11-9-7-6-8-10-20-52-38(50)17-12-27(2)31-14-15-32-39-33(26-37(49)43(31,32)4)42(3)19-18-29(47)23-28(42)24-36(39)48/h16,25,27-29,31-33,36-37,39,44,47-49H,5-15,17-24,26H2,1-4H3,(H,46,51)/t27-,28+,29-,31-,32-,33+,36+,37-,39-,42+,43-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCSC1=CC2=[N]=C(NC2=CC1)NC(=O)OCCCCCCCCOC(=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 atoms121
Net Charge0
Forcefieldmultiple
Molecule ID1737537
Visibility Public
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Format

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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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Current Processing StateCompleted
Total Processing Time0:06:00 (hh:mm:ss)

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