C56H98N13O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0UCF
FormulaC56H98N13O13
IUPAC InChI Key
CYFKDJKBEYFQJQ-MJABKJEUSA-N
IUPAC InChI
InChI=1S/C56H98N13O13/c1-14-29(7)41(65-47(72)36(59-13)24-35-21-19-18-20-22-35)52(77)63-38(25-57)49(74)62-39(26-58)50(75)66-43(31(9)16-3)54(79)67-42(30(8)15-2)53(78)64-40(27-70)51(76)69-45-34(12)82-56(81)44(32(10)17-4)68-48(73)37(23-28(5)6)61-46(71)33(11)60-55(45)80/h18-22,28-34,36-45,70H,14-17,23-27,59H2,1-13,57-58H3,(H,60,80)(H,61,71)(H,62,74)(H,63,77)(H,64,78)(H,65,72)(H,66,75)(H,67,79)(H,68,73)(H,69,76)/t29-,30-,31-,32-,33-,34-,36+,37-,38-,39+,40-,41-,42-,43+,44-,45+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H]1C)[C@H](CC)C)CC(C)C)CO)[C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](Cc1ccccc1)[NH2]C)C[NH3])C[NH3])C
Number of atoms180
Net Charge3
Forcefieldmultiple
Molecule ID1401995
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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Current Processing StateCompleted
Total Processing Time0:42:23 (hh:mm:ss)

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