C77H145N11O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8PCO
FormulaC77H145N11O11
IUPAC InChI Key
OOKCTPHGBLIYFA-WEHJJNEISA-N
IUPAC InChI
InChI=1S/C77H145N11O11/c1-57(26-6-16-38-68(79)90)48-59(29-8-18-40-70(81)92)50-61(31-10-20-42-72(83)94)52-63(33-12-22-44-74(85)96)54-65(35-14-24-46-76(87)98)56-66(36-15-25-47-77(88)99)55-64(34-13-23-45-75(86)97)53-62(32-11-21-43-73(84)95)51-60(30-9-19-41-71(82)93)49-58(28-7-17-39-69(80)91)27-4-2-3-5-37-67(78)89/h57-66H,2-56H2,1H3,(H2,78,89)(H2,79,90)(H2,80,91)(H2,81,92)(H2,82,93)(H2,83,94)(H2,84,95)(H2,85,96)(H2,86,97)(H2,87,98)(H2,88,99)/t57-,58+,59+,60+,61-,62-,63+,64+,65-,66-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H](CCCCC(=O)N)CCCCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N)CCCCC(=O)N
Number of atoms244
Net Charge0
Forcefieldmultiple
Molecule ID1755148
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 Time1:23:01 (hh:mm:ss)

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