C64H90N8O68 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VV7F
FormulaC64H90N8O68
IUPAC InChI Key
GAIJVDMPRQKGRU-HIHHVBDQSA-N
IUPAC InChI
InChI=1S/C64H90N8O68/c73-1-5-110-22-9-114-24(11-120-66(96)97)44(36(22)86)134-62-55(116-19-32(79)80)41(91)48(28(131-62)15-124-70(104)105)136-60-53(112-7-3-75)39(89)46(26(129-60)13-122-68(100)101)139-64-57(118-21-34(83)84)43(93)50(30(133-64)17-126-72(108)109)138-61-54(113-8-4-76)40(90)47(27(130-61)14-123-69(102)103)140-63-56(117-20-33(81)82)42(92)49(29(132-63)16-125-71(106)107)137-59-52(111-6-2-74)38(88)45(25(128-59)12-121-67(98)99)135-58-51(115-18-31(77)78)37(87)35(85)23(127-58)10-119-65(94)95/h1-4,22-30,35-64,85-93H,5-21H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,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)
O=CCO[C@H]1[C@H](O[C@@H]2[C@@H](CON(=O)=O)O[C@H]([C@@H]([C@@H]2O)OCC(=O)O)O[C@@H]2[C@@H](CON(=O)=O)O[C@H]([C@@H]([C@H]2O)OCC=O)O[C@@H]2[C@@H](CON(=O)=O)O[C@H]([C@@H]([C@@H]2O)OCC(=O)O)O[C@@H]2[C@@H](CON(=O)=O)OC[C@@H]([C@H]2O)OCC=O)O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CON(=O)=O)[C@H]([C@H]([C@H]1OCC(=O)O)O)O[C@@H]1O[C@H](CON(=O)=O)[C@H]([C@@H]([C@H]1OCC=O)O)O[C@@H]1O[C@H](CON(=O)=O)[C@H]([C@H]([C@H]1OCC(=O)O)O)O)CON(=O)=O
Number of atoms230
Net Charge0
Forcefieldmultiple
Molecule ID30141
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
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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 Time5:31:06 (hh:mm:ss)

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