C64H116N10O43 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NMX0
FormulaC64H116N10O43
IUPAC InChI Key
COOPTMVYGFOXPD-QNMFYFRFSA-N
IUPAC InChI
InChI=1S/C64H116N10O43/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/h15-64,75-84,87-98H,3-12,65-72H2,1-2H3,(H,73,85)(H,74,86)/t15-,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+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4NC(=O)C)O)O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5N)O)O)CO)[C@@H]([C@H]4N)O)CO)CO)[C@@H]([C@H]3N)O)CO)[C@@H]([C@H]2N)O)CO)[C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@H](N)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@H]([C@H](NC(=O)C)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)N)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]1O)N)O
Number of atoms233
Net Charge0
Forcefieldmultiple
Molecule ID302743
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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:00:18 (hh:mm:ss)

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