C52H56N10O26S4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0S35
FormulaC52H56N10O26S4
IUPAC InChI Key
UPIPJOBERLDUCR-CAQMSIDYSA-N
IUPAC InChI
InChI=1S/C52H56N10O26S4/c1-19(43(77)61-25(51(85)86)15-41(73)74)55-45(79)23(13-39(69)70)59-47(81)21(11-37(65)66)57-35(63)17-53-49(83)33-9-7-31(91-33)29-5-3-27(89-29)28-4-6-30(90-28)32-8-10-34(92-32)50(84)54-18-36(64)58-22(12-38(67)68)48(82)60-24(14-40(71)72)46(80)56-20(2)44(78)62-26(52(87)88)16-42(75)76/h3-10,19-26H,11-18H2,1-2H3,(H,53,83)(H,54,84)(H,55,79)(H,56,80)(H,57,63)(H,58,64)(H,59,81)(H,60,82)(H,61,77)(H,62,78)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,85,86)(H,87,88)/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)CC(=O)O)CC(=O)O
Number of atoms148
Net Charge0
Forcefieldmultiple
Molecule ID351169
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 Time1:20:05 (hh:mm:ss)

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