C84H114N14O42 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ILPI
FormulaC84H114N14O42
IUPAC InChI Key
FLWTWWAZSXKGEC-FMRCEIEISA-N
IUPAC InChI
InChI=1S/C84H128N14O42/c1-30(58(85)101)4-44(72(115)116)6-32(60(87)103)8-46(74(119)120)10-34(62(89)105)12-48(76(123)124)14-36(64(91)107)16-50(78(127)128)18-38(66(93)109)20-52(80(131)132)22-40(68(95)111)24-54(82(135)136)26-42(70(97)113)28-56(84(139)140)29-43(71(98)114)27-55(83(137)138)25-41(69(96)112)23-53(81(133)134)21-39(67(94)110)19-51(79(129)130)17-37(65(92)108)15-49(77(125)126)13-35(63(90)106)11-47(75(121)122)9-33(61(88)104)7-45(73(117)118)5-31(59(86)102)2-3-57(99)100/h30-56H,2-29H2,1H3,(H2,85,101)(H2,86,102)(H2,87,103)(H2,88,104)(H2,89,105)(H2,90,106)(H2,91,107)(H2,92,108)(H2,93,109)(H2,94,110)(H2,95,111)(H2,96,112)(H2,97,113)(H2,98,114)(H,99,100)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)/t30-,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+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C
Number of atoms254
Net Charge-14
Forcefieldmultiple
Molecule ID26599
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 Time8:18:29 (hh:mm:ss)

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