C43H69N9O23 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZC5A
FormulaC43H69N9O23
IUPAC InChI Key
HAISEXMHZCVSMB-OKKJSFIUSA-N
IUPAC InChI
InChI=1S/C43H71N9O23/c1-15(46-37(64)19(5)72-33-29(50-21(7)56)43(74-25(13-53)30(33)59)75-32-26(14-54)73-42(71)28(31(32)60)49-20(6)55)34(61)45-17(3)36(63)51-24(11-12-27(57)58)39(66)52-23(10-8-9-22(44)41(69)70)38(65)47-16(2)35(62)48-18(4)40(67)68/h15-19,22-26,28-33,42-43,53-54,59-60,71H,8-14,44H2,1-7H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,52,66)(H,57,58)(H,67,68)(H,69,70)/t15-,16+,17-,18+,19+,22-,23-,24+,25+,26+,28+,29+,30+,31+,32+,33+,42+,43-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC[C@@H](C(=O)O)N)CCC(=O)[O-])C)C)C)NC(=O)C
Number of atoms144
Net Charge-2
Forcefieldmultiple
Molecule ID1801152
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 Time0:32:02 (hh:mm:ss)

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