C46H135NO25Si21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1GKP
FormulaC46H135NO25Si21
IUPAC InChI Key
OTIRIFHUZVDDRY-OMFLTLASSA-N
IUPAC InChI
InChI=1S/C46H136NO25Si21/c1-73(2,50)53-75(5,6)55-77(9,10)56-78(11,12)57-79(13,14)58-80(15,16)59-81(17,18)60-82(19,20)61-83(21,22)62-84(23,24)63-85(25,26)64-86(27,28)65-87(29,30)66-88(31,32)67-89(33,34)68-90(35,36)69-91(37,38)70-92(39,40)72-93(52,45-41-43-47-44-42-46(48)49)71-76(7,8)54-74(3,4)51/h50-52H,41-45,47H2,1-40H3,(H,48,49)/t93-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)CC[NH2+]CCC[Si@](O[Si](O[Si](O)(C)C)(C)C)(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)O
Number of atoms228
Net Charge0
Forcefieldmultiple
Molecule ID1640281
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 Time1:12:20 (hh:mm:ss)

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