C90H128N18O42 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LSXG
FormulaC90H128N18O42
IUPAC InChI Key
GTHFUYWGGIRURD-WFTAFLAKSA-N
IUPAC InChI
InChI=1S/C90H140N18O42/c1-32(80(129)130)4-34(63(92)112)6-39(68(97)117)16-53(83(135)136)24-48(77(106)126)25-54(84(137)138)18-41(70(99)119)11-38(67(96)116)12-43(72(101)121)23-58(88(145)146)30-57(87(143)144)22-42(71(100)120)10-37(66(95)115)8-35(64(93)113)7-36(65(94)114)9-40(69(98)118)17-55(85(139)140)26-49(78(107)127)28-59(89(147)148)31-60(90(149)150)29-50(79(108)128)27-56(86(141)142)21-47(76(105)125)14-46(75(104)124)20-52(82(133)134)19-45(74(103)123)13-44(73(102)122)15-51(81(131)132)5-33(62(91)111)2-3-61(109)110/h32-60H,2-31H2,1H3,(H2,91,111)(H2,92,112)(H2,93,113)(H2,94,114)(H2,95,115)(H2,96,116)(H2,97,117)(H2,98,118)(H2,99,119)(H2,100,120)(H2,101,121)(H2,102,122)(H2,103,123)(H2,104,124)(H2,105,125)(H2,106,126)(H2,107,127)(H2,108,128)(H,109,110)(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)
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)N)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)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)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)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)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C
Number of atoms278
Net Charge-12
Forcefieldmultiple
Molecule ID367690
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 Time7:08:16 (hh:mm:ss)

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