C90H122N15O45 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)10BZ
FormulaC90H122N15O45
IUPAC InChI Key
DVQUPYNQWXIUHH-KVDVBTGQSA-N
IUPAC InChI
InChI=1S/C90H137N15O45/c1-32(62(92)107)4-34(63(93)108)6-36(65(95)110)12-48(78(125)126)14-39(68(98)113)10-43(72(102)117)19-53(83(135)136)28-59(89(147)148)30-57(87(143)144)24-46(75(105)120)23-56(86(141)142)26-51(81(131)132)17-38(67(97)112)8-35(64(94)109)7-37(66(96)111)13-49(79(127)128)15-40(69(99)114)9-42(71(101)116)18-52(82(133)134)27-55(85(139)140)22-45(74(104)119)21-50(80(129)130)16-41(70(100)115)11-44(73(103)118)20-54(84(137)138)29-60(90(149)150)31-58(88(145)146)25-47(77(123)124)5-33(76(121)122)2-3-61(91)106/h32-60H,2-31H2,1H3,(H2,91,106)(H2,92,107)(H2,93,108)(H2,94,109)(H2,95,110)(H2,96,111)(H2,97,112)(H2,98,113)(H2,99,114)(H2,100,115)(H2,101,116)(H2,102,117)(H2,103,118)(H2,104,119)(H2,105,120)(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)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)/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-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)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)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C
Number of atoms272
Net Charge-15
Forcefieldmultiple
Molecule ID287891
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 Time5:59:55 (hh:mm:ss)

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