C60H101N12O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HBCR
FormulaC60H101N12O11
IUPAC InChI Key
LFXLNJIGHZGQOU-HTSIWFDASA-N
IUPAC InChI
InChI=1S/C60H101N12O11/c1-35(2)29-47(52(64)74)68-53(75)44(23-13-16-26-61)65-56(78)48(30-36(3)4)69-54(76)45(24-14-17-27-62)66-57(79)49(31-37(5)6)70-55(77)46(25-15-18-28-63)67-58(80)50(32-38(7)8)71-59(81)51(33-73)72-60(82)83-34-43-41-21-11-9-19-39(41)40-20-10-12-22-42(40)43/h9-12,19-22,35-38,43-51,73H,13-18,23-34H2,1-8,61-63H3,(H2,64,74)(H,65,78)(H,66,79)(H,67,80)(H,68,75)(H,69,76)(H,70,77)(H,71,81)(H,72,82)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CCCC[NH3])CC(C)C)CCCC[NH3])CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CO)CC(C)C
Number of atoms184
Net Charge3
Forcefieldmultiple
Molecule ID458726
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 Time1:13:12 (hh:mm:ss)

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