C78H149N12O52 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UY6L
FormulaC78H149N12O52
IUPAC InChI Key
MQJMBCFVWGHVLK-HGDDTWHOSA-N
IUPAC InChI
InChI=1S/C78H149N12O52/c1-16(103)88-40-54(117)65(29(14-101)129-76(40)140-56-20(5-92)120-67(119)31(79)45(56)108)138-74-36(84)49(112)60(24(9-96)125-74)134-71-35(83)48(111)59(23(8-95)124-71)136-73-39(87)52(115)63(27(12-99)128-73)142-78-42(90-18(3)105)55(118)66(30(15-102)131-78)139-75-37(85)50(113)61(25(10-97)126-75)133-70-33(81)46(109)57(21(6-93)122-70)132-69-34(82)47(110)58(22(7-94)123-69)135-72-38(86)51(114)62(26(11-98)127-72)141-77-41(89-17(2)104)53(116)64(28(13-100)130-77)137-68-32(80)44(107)43(106)19(4-91)121-68/h19-78,91-102,106-119H,4-15H2,1-3,79-87H3,(H,88,103)(H,89,104)(H,90,105)/t19-,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-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+/m1/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)[NH3])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)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]1[NH3])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]1[NH3])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]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3])O)O)O)NC(=O)C
Number of atoms291
Net Charge9
Forcefieldmultiple
Molecule ID462302
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 Time7:23:16 (hh:mm:ss)

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