C85H142N4O62 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)VEJS
FormulaC85H142N4O62
IUPAC InChI Key
LPCUCHFZILHFBB-VDTYOGSRSA-N
IUPAC InChI
InChI=1S/C85H142N4O62/c1-18-39(103)49(113)57(121)78(129-18)143-64-32(14-96)138-75(37(88-23(6)100)67(64)146-81-60(124)52(116)43(107)26(8-90)133-81)149-70-54(118)45(109)28(10-92)135-83(70)128-17-34-47(111)69(148-84-71(55(119)46(110)29(11-93)136-84)150-76-38(89-24(7)101)68(147-82-61(125)53(117)44(108)27(9-91)134-82)65(33(15-97)139-76)144-79-58(122)50(114)40(104)19(2)130-79)72(151-77-56(120)42(106)25(102)16-127-77)85(140-34)141-62-30(12-94)137-74(35(48(62)112)86-21(4)98)142-63-31(13-95)132-73(126)36(87-22(5)99)66(63)145-80-59(123)51(115)41(105)20(3)131-80/h18-20,25-85,90-97,102-126H,8-17H2,1-7H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)/t18-,19-,20-,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-,79-,80-,81-,82-,83-,84+,85-/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[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)O)NC(=O)C
Number of atoms293
Net Charge0
Forcefieldmultiple
Molecule ID610264
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 Time1:48:02 (hh:mm:ss)

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