C120H176N6O24S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G9RI
FormulaC120H176N6O24S3
IUPAC InChI Key
XXFRAXYBBDDWGV-PBPPAUMTSA-N
IUPAC InChI
InChI=1S/C120H176N6O24S3/c127-109-97-56-40-85(62-103(97)110(128)121-109)145-79-28-6-68(7-29-79)69-8-30-80(31-9-69)146-87-42-58-99-105(64-87)117(135)123(112(99)130)75-20-48-93(49-21-75)152(141,142)94-50-22-76(23-51-94)125-114(132)101-60-44-89(66-107(101)119(125)137)149-83-36-14-72(15-37-83)73-16-38-84(39-17-73)150-90-45-61-102-108(67-90)120(138)126(115(102)133)78-26-54-96(55-27-78)153(143,144)95-52-24-77(25-53-95)124-113(131)100-59-43-88(65-106(100)118(124)136)148-82-34-12-71(13-35-82)70-10-32-81(33-11-70)147-86-41-57-98-104(63-86)116(134)122(111(98)129)74-18-46-92(47-19-74)151(139,140)91-4-2-1-3-5-91/h68-108H,1-67H2,(H,121,127,128)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85-,86+,87+,88-,89-,90+,92+,93+,94+,95-,96+,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1[C@H]2C[C@H](CC[C@H]2C(=O)N1[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@H](CC1)N1C(=O)[C@H]2[C@@H](C1=O)C[C@@H](CC2)O[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)O[C@H]1CC[C@@H]2[C@H](C1)C(=O)N(C2=O)[C@@H]1CC[C@@H](CC1)S(=O)(=O)C1CCCCC1)O[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)O[C@@H]1CC[C@@H]2[C@H](C1)C(=O)N(C2=O)[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@@H](CC1)N1C(=O)[C@H]2[C@@H](C1=O)C[C@H](CC2)O[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)O[C@@H]1CC[C@@H]2[C@H](C1)C(=O)NC2=O
Number of atoms329
Net Charge0
Forcefieldmultiple
Molecule ID342064
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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Current Processing StateCompleted
Total Processing Time7:44:23 (hh:mm:ss)

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