C49H79N14O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IU8E
FormulaC49H79N14O16
IUPAC InChI Key
MZHOJMFKEDPSEH-POFDKVPJSA-N
IUPAC InChI
InChI=1S/C49H79N14O16/c1-2-3-4-5-6-7-8-12-41(70)56-26-42(71)57-33(23-38(53)67)46(75)63-34(24-39(54)68)47(76)59-29(17-19-36(51)65)43(72)58-30(18-20-37(52)66)44(73)62-35(25-40(55)69)48(77)61-32(22-27-13-15-28(64)16-14-27)45(74)60-31(49(78)79)11-9-10-21-50/h13-16,29-35,64H,2-12,17-26H2,1,50H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,70)(H,57,71)(H,58,72)(H,59,76)(H,60,74)(H,61,77)(H,62,73)(H,63,75)(H,78,79)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCC(=O)NCC(=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[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3])Cc1ccc(cc1)O)CC(=O)N)CCC(=O)N)CCC(=O)N)CC(=O)N)CC(=O)N
Number of atoms158
Net Charge1
Forcefieldmultiple
Molecule ID1273212
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 Time0:15:21 (hh:mm:ss)

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