C75H136N3O51 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AT1W
FormulaC75H136N3O51
IUPAC InChI Key
XTGUBOFBDIVRHG-ZCKSWVMDSA-N
IUPAC InChI
InChI=1S/C75H136N3O51/c1-78(2,11-7-3-4-8-12-79)14-26(81)13-76-9-5-6-10-77-38-29(111-16-27(82)39(38)83)17-112-68-59(103)50(94)42(86)31(122-68)19-114-70-61(105)52(96)44(88)33(124-70)21-116-72-63(107)54(98)46(90)35(126-72)23-118-74-65(109)56(100)48(92)37(128-74)25-120-75-66(110)57(101)47(91)36(129-75)24-119-73-64(108)55(99)45(89)34(127-73)22-117-71-62(106)53(97)43(87)32(125-71)20-115-69-60(104)51(95)41(85)30(123-69)18-113-67-58(102)49(93)40(84)28(15-80)121-67/h26-77,79-110H,3-25H2,1-2H3/t26-,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-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCCC[N](C[C@H](CNCCCCN[C@H]1[C@H](CO[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO[C@H]5O[C@H](CO[C@H]6O[C@@H](CO[C@@H]7O[C@@H](CO[C@H]8O[C@@H](CO[C@@H]9O[C@H](CO[C@H]%10O[C@@H](CO)[C@H]([C@H]([C@H]%10O)O)O)[C@H]([C@H]([C@H]9O)O)O)[C@H]([C@H]([C@H]8O)O)O)[C@H]([C@H]([C@H]7O)O)O)[C@H]([C@H]([C@H]6O)O)O)[C@H]([C@H]([C@H]5O)O)O)[C@H]([C@H]([C@H]4O)O)O)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@H]([C@H]2O)O)O)OC[C@H]([C@H]1O)O)O)(C)C
Number of atoms265
Net Charge1
Forcefieldmultiple
Molecule ID1575528
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 Time1:46:05 (hh:mm:ss)

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