C81H131N15O30P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8QAI
FormulaC81H131N15O30P
IUPAC InChI Key
YAGORZXKBHEKIJ-MMCUVUIFSA-N
IUPAC InChI
InChI=1S/C81H136N15O30P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-80(119)123-59-61(126-81(120)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60-125-127(121,122)124-42-41-85-62(97)35-33-34-36-63(98)86-44-65(100)90-50-75(110)96(58-79(117)118)54-71(106)88-46-67(102)92-49-74(109)94(56-77(113)114)52-69(104)84-40-39-83-68(103)51-93(55-76(111)112)73(108)48-91-66(101)45-87-70(105)53-95(57-78(115)116)72(107)47-89-64(99)43-82/h17-20,61H,3-16,21-60,82H2,1-2H3,(H,83,103)(H,84,104)(H,85,97)(H,86,98)(H,87,105)(H,88,106)(H,89,99)(H,90,100)(H,91,101)(H,92,102)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,121,122)/b19-17-,20-18-/t61-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCCNC(=O)CCCCC(=O)NCC(=O)NCC(=O)N(CC(=O)NCC(=O)NCC(=O)N(CC(=O)NCCNC(=O)CN(C(=O)CNC(=O)CNC(=O)CN(C(=O)CNC(=O)CN)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
Number of atoms258
Net Charge-5
Forcefieldmultiple
Molecule ID363365
Visibility Public
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Processing Information

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 Time2:00:06 (hh:mm:ss)

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