C98H150N16O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LSUB
FormulaC98H150N16O16
IUPAC InChI Key
FJRDAJDSIJXPFU-GGKPMBBOSA-N
IUPAC InChI
InChI=1S/C98H150N16O16/c1-67(99-37-3-19-83(99)115)53-71(103-41-7-23-87(103)119)57-75(107-45-11-27-91(107)123)61-79(111-49-15-31-95(111)127)65-81(113-51-17-33-97(113)129)63-77(109-47-13-29-93(109)125)59-73(105-43-9-25-89(105)121)55-69(101-39-5-21-85(101)117)35-36-70(102-40-6-22-86(102)118)56-74(106-44-10-26-90(106)122)60-78(110-48-14-30-94(110)126)64-82(114-52-18-34-98(114)130)66-80(112-50-16-32-96(112)128)62-76(108-46-12-28-92(108)124)58-72(104-42-8-24-88(104)120)54-68(2)100-38-4-20-84(100)116/h67-82H,3-66H2,1-2H3/t67-,68-,69-,70+,71-,72+,73-,74+,75-,76+,77-,78+,79-,80+,81-,82+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCCN1[C@H](C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C)CC[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C
Number of atoms280
Net Charge0
Forcefieldmultiple
Molecule ID458747
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 Time3:50:14 (hh:mm:ss)

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