C64H124N10O43 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FA3P
FormulaC64H124N10O43
IUPAC InChI Key
LHCLZINSACFTMJ-GSLZOVNOSA-N
IUPAC InChI
InChI=1S/C64H124N10O43/c1-13(85)73-33-45(97)54(24(12-84)107-63(33)116-51-21(9-81)105-57(31(71)42(51)94)109-46-16(4-76)99-55(98)25(65)37(46)89)115-62-30(70)41(93)50(20(8-80)104-62)112-59-27(67)38(90)48(18(6-78)101-59)111-58-28(68)39(91)49(19(7-79)102-58)113-60-32(72)43(95)52(22(10-82)106-60)117-64-34(74-14(2)86)44(96)53(23(11-83)108-64)114-61-29(69)40(92)47(17(5-77)103-61)110-56-26(66)36(88)35(87)15(3-75)100-56/h13-64,73-98H,3-12,68-71H2,1-2,65-67,72H3/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-/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)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N[C@@H](O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N[C@@H](O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]
Number of atoms241
Net Charge4
Forcefieldmultiple
Molecule ID302821
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 Time1:10:11 (hh:mm:ss)

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