C80H151BrN10O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UP4
FormulaC80H151BrN10O20
IUPAC InChI Key
NODNDVZDLOBQGV-NNVRDEJZSA-N
IUPAC InChI
InChI=1S/C80H151BrN10O20/c1-71(2,61(92)102-42-32-82(12)13)52-72(3,62(93)103-43-33-83(14)15)53-73(4,63(94)104-44-34-84(16)17)54-74(5,64(95)105-45-35-85(18)19)55-75(6,65(96)106-46-36-86(20)21)56-76(7,66(97)107-47-37-87(22)23)57-77(8,67(98)108-48-38-88(24)25)58-78(9,68(99)109-49-39-89(26)27)59-79(10,69(100)110-50-40-90(28)29)60-80(11,81)70(101)111-51-41-91(30)31/h32-60H2,1-31H3/t72-,73+,74-,75+,76-,77+,78-,79+,80+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCOC(=O)[C@@](C[C@](C(=O)OCCN(C)C)(C[C@@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(C[C@@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(Br)C)C)C)C)C)(C[C@@](C(=O)OCCN(C)C)(C[C@](C(=O)OCCN(C)C)(C[C@@](C(=O)OCCN(C)C)(CC(C(=O)OCCN(C)C)(C)C)C)C)C)C)C
Number of atoms262
Net Charge0
Forcefieldmultiple
Molecule ID16456
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time13:42:38 (hh:mm:ss)

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