C80H88N16O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T90Y
FormulaC80H88N16O16
IUPAC InChI Key
GCPCSUUJHRBOFP-XIEDFJFESA-N
IUPAC InChI
InChI=1S/C80H88N16O16/c1-29-41-13-43-30(2)45-15-47-32(4)48-16-46-31(3)44-14-42(29)58-26-60(44)108-68-20-52(92-76(100)36(8)84)54(94-78(102)38(10)86)22-70(68)110-62(46)28-64(48)112-72-24-56(96-80(104)40(12)88)55(95-79(103)39(11)87)23-71(72)111-63(47)27-61(45)109-69-21-53(93-77(101)37(9)85)51(91-75(99)35(7)83)19-67(69)107-59(43)25-57(41)105-65-17-49(89-73(97)33(5)81)50(18-66(65)106-58)90-74(98)34(6)82/h13-40H,81-88H2,1-12H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)/t29-,30+,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1[C-]2=[C-]3[CH-]=[C-]4[C-](=[CH-]2)[C@H](C)[C-]2=[CH-][C-]5=[C-]([CH-]=[C-]2O[C-]2=[CH-][C-](=[C-]([CH-]=[C-]2O4)[NH-]C(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C)O[C-]2=[CH-][C-](=[C-]([CH-]=[C-]2O[C-]2=[CH-][C-]4=[C-]([C@@H]([C-]6=[C-]([CH-]=[C-]([C-]1=[CH-]6)O[C-]1=[CH-][C-](=[C-]([CH-]=[C-]1O3)[NH-]C(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C)O[C-]1=[CH-][C-](=[C-]([CH-]=[C-]1O4)[NH-]C(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C)C)[CH-]=[C-]2[C@H]5C)NC(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C
Number of atoms200
Net Charge0
Forcefieldmultiple
Molecule ID365522
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 Time1:46:11 (hh:mm:ss)

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