C110H132N10O32 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QLUJ
FormulaC110H132N10O32
IUPAC InChI Key
CWUHSHJDPNEEPB-XJHNEQEQSA-N
IUPAC InChI
InChI=1S/C110H132N10O32/c1-69(121)58-133-59-70(2)140-102(124)112-92-35-17-83(18-36-92)54-87-25-45-97(46-26-87)117-107(129)149-146-77(9)65-135-61-72(4)142-104(126)114-94-39-21-85(22-40-94)56-89-29-49-99(50-30-89)119-109(131)151-148-79(11)67-137-63-74(6)144-106(128)116-96-43-23-86(24-44-96)57-90-31-51-100(52-32-90)120-110(132)152-147-78(10)66-136-62-73(5)143-105(127)115-95-41-19-84(20-42-95)55-88-27-47-98(48-28-88)118-108(130)150-145-76(8)64-134-60-71(3)141-103(125)113-93-37-15-82(16-38-93)53-81-13-33-91(34-14-81)111-101(123)138-68-75(7)139-80(12)122/h13-52,69-80,121-122H,53-68H2,1-12H3,(H,111,123)(H,112,124)(H,113,125)(H,114,126)(H,115,127)(H,116,128)(H,117,129)(H,118,130)(H,119,131)(H,120,132)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](C)O[C@H](C)COC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)O[C@H](C)COC[C@@H](C)OOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)O[C@H](C)COC[C@@H](C)OOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)O[C@H](C)COC[C@@H](C)OOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)O[C@H](C)COC[C@@H](C)OOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)O[C@H](C)COC[C@H](O)C
Number of atoms284
Net Charge0
Forcefieldmultiple
Molecule ID2051597
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 Time0:35:27 (hh:mm:ss)

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