C41H63N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R9I7
FormulaC41H63N3O7S
IUPAC InChI Key
VPQVBUKYQJYVPS-MQKNUBNLSA-N
IUPAC InChI
InChI=1S/C41H64N3O7S/c1-5-20-52-28-11-14-32-33(23-28)43-38(42-32)44-39(49)51-19-9-7-6-8-18-50-36(48)15-10-25(2)29-12-13-30-37-31(24-35(47)41(29,30)4)40(3)17-16-27(45)21-26(40)22-34(37)46/h14,23,25-27,29-31,34-35,37,42,45-47H,5-13,15-22,24H2,1-4H3,(H,44,49)/t25-,26-,27+,29-,30-,31+,34-,35-,37-,40+,41-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCSC1=CC2=[N]=C(NC2=CC1)NC(=O)OCCCCCCOC(=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 atoms115
Net Charge0
Forcefieldmultiple
Molecule ID1737538
Visibility Public
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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 Time0:08:02 (hh:mm:ss)

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