C80H129N3O56 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C5XV
FormulaC80H129N3O56
IUPAC InChI Key
NFYWDRRYWBMMCE-ZQFWHCEFSA-N
IUPAC InChI
InChI=1S/C80H131N3O56/c1-74(17-90,18-91)67(112)120-27-79(6,28-121-68(113)75(2,19-92)20-93)72(117)124-25-78(5,26-125-73(118)80(7,29-122-69(114)76(3,21-94)22-95)30-123-70(115)77(4,23-96)24-97)71(116)119-16-31-8-83(82-81-31)9-32-53-39(98)46(105)60(126-32)134-54-33(10-84)128-62(48(107)41(54)100)136-56-35(12-86)130-64(50(109)43(56)102)138-58-37(14-88)132-66(52(111)45(58)104)139-59-38(15-89)131-65(51(110)44(59)103)137-57-36(13-87)129-63(49(108)42(57)101)135-55-34(11-85)127-61(133-53)47(106)40(55)99/h32-66,82,84-111H,8-30H2,1-7H3/t32-,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-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CN1NN=C(C1)COC(=O)C(COC(=O)C(COC(=O)C(CO)(CO)C)(COC(=O)C(CO)(CO)C)C)(COC(=O)C(COC(=O)C(CO)(CO)C)(COC(=O)C(CO)(CO)C)C)C)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
Number of atoms268
Net Charge0
Forcefieldmultiple
Molecule ID2052193
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:40:32 (hh:mm:ss)

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