C111H74N6O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JB7N
FormulaC111H74N6O18
IUPAC InChI Key
LVALZJSDAIHOKP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C111H74N6O18/c1-109(2,62-18-30-73(31-19-62)130-79-42-48-85-91(56-79)98(119)112-97(85)118)63-22-34-75(35-23-63)132-81-44-50-87-93(58-81)105(126)114(100(87)121)69-14-10-15-70(54-69)116-102(123)89-52-46-83(60-95(89)107(116)128)134-77-38-26-66(27-39-77)111(5,6)67-28-40-78(41-29-67)135-84-47-53-90-96(61-84)108(129)117(103(90)124)72-17-11-16-71(55-72)115-101(122)88-51-45-82(59-94(88)106(115)127)133-76-36-24-65(25-37-76)110(3,4)64-20-32-74(33-21-64)131-80-43-49-86-92(57-80)104(125)113(99(86)120)68-12-8-7-9-13-68/h7-61H,1-6H3,(H,112,118,119)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2ccc(cc2C(=O)N1c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)c1ccccc1)(C)C)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)NC2=O)(C)C)(C)C
Number of atoms209
Net Charge0
Forcefieldmultiple
Molecule ID458686
Visibility Public
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Processing Information

QM Processing Stage

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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 Time2:19:12 (hh:mm:ss)

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