C63H59N7O26S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_MGO
FormulaC63H59N7O26S
IUPAC InChI Key
LGIOBTXTKIIIKX-JYFUOPHFSA-N
IUPAC InChI
InChI=1S/C63H72N7O26S/c64-39(63(95)96)25-97-26-50-38(18-62(93)94)32(6-12-56(81)82)45(70-50)23-49-37(17-61(91)92)31(5-11-55(79)80)44(69-49)22-48-36(16-60(89)90)30(4-10-54(77)78)43(68-48)21-47-35(15-59(87)88)29(3-9-53(75)76)42(67-47)20-46-34(14-58(85)86)28(2-8-52(73)74)41(66-46)19-40-33(13-57(83)84)27(24-65-40)1-7-51(71)72/h2,8,24,39,65-70H,1,3-7,9-23,25-26H2,64H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/b8-2+/t39-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCc1c([nH]c(c1CC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)CSC[C@@H](C(=O)O)[NH3])Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]c(c(c1CC(=O)O)/C=C/C(=O)O)Cc1[nH]cc(c1CC(=O)O)CCC(=O)O
Number of atoms156
Net Charge-12
Forcefieldmultiple
Molecule ID5784
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
Content of MD Topology
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 Time2:19:32 (hh:mm:ss)

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