C91H150N17O32PS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OQ89
FormulaC91H150N17O32PS
IUPAC InChI Key
YGJBJNLLWSFION-SBLJGCTASA-N
IUPAC InChI
InChI=1S/C91H150N17O32PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-88(132)137-63-66(140-89(133)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)64-139-141(135,136)138-46-45-94-69(109)38-35-36-40-71(111)96-48-73(113)100-54-83(123)108(62-87(130)131)58-79(119)98-50-75(115)102-52-81(121)106(60-85(126)127)56-77(117)93-44-43-92-76(116)55-105(59-84(124)125)80(120)51-101-74(114)49-97-78(118)57-107(61-86(128)129)82(122)53-99-72(112)47-95-70(110)39-34-33-37-68-90-67(65-142-68)103-91(134)104-90/h17-20,66-68,90H,3-16,21-65H2,1-2H3,(H,92,116)(H,93,117)(H,94,109)(H,95,110)(H,96,111)(H,97,118)(H,98,119)(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,135,136)(H2,103,104,134)/b19-17-,20-18-/t66-,67-,68-,90-/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)O)CC(=O)NCC(=O)NCC(=O)N(CC(=O)NCCNC(=O)CN(C(=O)CNC(=O)CNC(=O)CN(C(=O)CNC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1NC(=O)N2)CC(=O)O)CC(=O)O)CC(=O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
Number of atoms292
Net Charge0
Forcefieldmultiple
Molecule ID34953
Visibility Public
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Processing Information

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time7:08:37 (hh:mm:ss)

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