C37H59N7O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)20Y4
FormulaC37H59N7O20
IUPAC InChI Key
UPFMKPIBAIPLHT-KGHTYJMVSA-N
IUPAC InChI
InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14-,15-,18+,19-,20-,21+,22-,24+,25+,26+,27-,28+,29+,36-,37-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H](O[C@H]2[C@H]3CO[C@H](O3)[C@H]([C@@H]2O[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@@H](C(=O)O)N)C)C)NC(=O)C)[C@H]([C@H]([C@H]1O)O)NC(=O)C
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID365331
Visibility Public
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Format

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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 Time0:17:58 (hh:mm:ss)

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