C88H145N11O66 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)7LRH
FormulaC88H145N11O66
IUPAC InChI Key
MICHNUQEOGUNQZ-JGSRCUKESA-N
IUPAC InChI
InChI=1S/C88H145N11O66/c1-23(101)89-45-57(123)47(113)35(155-78(45)134)13-145-80(136)69(91-25(3)103)59(125)49(115)37(157-80)15-147-82(138)71(93-27(5)105)61(127)51(117)39(159-82)17-149-84(140)73(95-29(7)107)63(129)53(119)41(161-84)19-151-86(142)75(97-31(9)109)65(131)55(121)43(163-86)21-153-88(144)77(99-33(11)111)67(133)56(122)44(165-88)22-154-87(143)76(98-32(10)110)66(132)54(120)42(164-87)20-152-85(141)74(96-30(8)108)64(130)52(118)40(162-85)18-150-83(139)72(94-28(6)106)62(128)50(116)38(160-83)16-148-81(137)70(92-26(4)104)60(126)48(114)36(158-81)14-146-79(135)68(90-24(2)102)58(124)46(112)34(12-100)156-79/h34-78,100,112-144H,12-22H2,1-11H3,(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,111)/t34-,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+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@](O)(OC[C@H]2O[C@](O)(OC[C@H]3O[C@](O)(OC[C@H]4O[C@](O)(OC[C@H]5O[C@](O)(OC[C@H]6O[C@](O)(OC[C@H]7O[C@](O)(OC[C@H]8O[C@](O)(OC[C@H]9O[C@](O)(OC[C@H]%10O[C@](O)(OC[C@H]%11O[C@@H](O)[C@@H]([C@H]([C@@H]%11O)O)NC(=O)C)[C@@H]([C@H]([C@@H]%10O)O)NC(=O)C)[C@@H]([C@H]([C@@H]9O)O)NC(=O)C)[C@@H]([C@H]([C@@H]8O)O)NC(=O)C)[C@@H]([C@H]([C@@H]7O)O)NC(=O)C)[C@@H]([C@H]([C@@H]6O)O)NC(=O)C)[C@@H]([C@H]([C@@H]5O)O)NC(=O)C)[C@@H]([C@H]([C@@H]4O)O)NC(=O)C)[C@@H]([C@H]([C@@H]3O)O)NC(=O)C)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
Number of atoms310
Net Charge0
Forcefieldmultiple
Molecule ID719291
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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Data

Current Processing StateCompleted
Total Processing Time8:28:07 (hh:mm:ss)

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