C90H167N15O61 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YGUY
FormulaC90H167N15O61
IUPAC InChI Key
RIRLQUWEHOEUBO-SEEWZCOASA-N
IUPAC InChI
InChI=1S/C90H167N15O61/c91-31-48(123)62(17(2-107)138-76(31)137)153-78-33(93)50(125)64(19(4-109)140-78)155-80-35(95)52(127)66(21(6-111)142-80)157-82-37(97)54(129)68(23(8-113)144-82)159-84-39(99)56(131)70(25(10-115)146-84)161-86-41(101)58(133)72(27(12-117)148-86)163-88-43(103)60(135)74(29(14-119)150-88)165-90-45(105)61(136)75(30(15-120)152-90)166-89-44(104)59(134)73(28(13-118)151-89)164-87-42(102)57(132)71(26(11-116)149-87)162-85-40(100)55(130)69(24(9-114)147-85)160-83-38(98)53(128)67(22(7-112)145-83)158-81-36(96)51(126)65(20(5-110)143-81)156-79-34(94)49(124)63(18(3-108)141-79)154-77-32(92)47(122)46(121)16(1-106)139-77/h16-90,106-137H,1-15,91-105H2/t16-,17+,18-,19-,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-,79+,80+,81+,82+,83+,84+,85+,86-,87+,88-,89-,90+/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)N)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2O)N)O[C@H]2[C@H](CO)O[C@H]([C@H]([C@@H]2O)N)O)[C@H]([C@H]([C@@H]1O[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]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]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]1N)O)O)O)N
Number of atoms333
Net Charge0
Forcefieldmultiple
Molecule ID462304
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 Time6:55:12 (hh:mm:ss)

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