C59H70N7O16S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C0XD
FormulaC59H70N7O16S3
IUPAC InChI Key
LDYLNVGDXBPTNG-OCNVXVROSA-N
IUPAC InChI
InChI=1S/C59H77N7O16S3/c1-58(2)42-33-38(84(74,75)76)24-26-45(42)63(48(58)21-8-6-9-22-49-59(3,4)43-34-39(85(77,78)79)25-27-46(43)64(49)31-16-32-81-83(72)73)30-15-7-10-23-50(67)60-29-28-51(68)65-35-37-17-11-12-18-40(37)53-52(41-19-13-14-20-44(41)65)61-62-66(53)36-47-54(69)55(70)56(71)57(80-5)82-47/h6,8,11-14,17-22,24-27,33-34,47,53-57,62,69-71,74-79H,7,9-10,15-16,23,28-32,35-36H2,1-5H3,(H,60,67)(H,72,73)/b8-6+,48-21+,49-22-/t47-,53-,54-,55+,56-,57-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H]1O[C@H](CN2NN=C3[C@H]2c2ccccc2CN(c2c3cccc2)C(=O)CCNC(=O)CCCCCN2c3ccc(cc3C(/C/2=CC=CC/C=C2/N(CCCO[S@](=O)O)c3c(C2(C)C)cc(cc3)S(O)(O)O)(C)C)S(O)(O)O)[C@H]([C@@H]([C@H]1O)O)O
Number of atoms155
Net Charge1
Forcefieldmultiple
Molecule ID26310
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 Time0:53:18 (hh:mm:ss)

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