C92H165N9O49 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EJ1X
FormulaC92H165N9O49
IUPAC InChI Key
UXQIMWGUYKYOTQ-YSLOTCAGSA-N
IUPAC InChI
InChI=1S/C92H165N9O49/c1-29(36-10-11-37-35-9-8-33-18-34(111)14-15-91(33,3)38(35)19-48(112)92(36,37)4)6-12-49(113)99-58-68(124)76(146-85-52(94)62(118)71(41(22-104)136-85)144-83-55(97)64(120)73(43(24-106)139-83)148-87-57(67(123)60(116)39(20-102)135-87)100-78(126)30(2)16-32(80(129)130)17-31(79(127)128)7-13-50(114)115)46(27-109)141-88(58)149-74-44(25-107)140-84(56(98)65(74)121)145-72-42(23-105)137-86(53(95)63(72)119)147-77-47(28-110)142-89(59(69(77)125)101-90(132)133-5)150-75-45(26-108)138-82(54(96)66(75)122)143-70-40(21-103)134-81(131)51(93)61(70)117/h29-48,50-77,79-90,101-112,114-125,127-132H,6-28,93-98H2,1-5H3,(H,99,113)(H,100,126)/t29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,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-,81-,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H](N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)[C@H](C[C@H](C(O)O)C[C@@H](C(O)O)CCC(O)O)C)O)O)CO)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]([C@@H]([C@H]1O)N)O)O
Number of atoms315
Net Charge0
Forcefieldmultiple
Molecule ID365482
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 Time5:14:17 (hh:mm:ss)

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