C59H100N5O45 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1LSB
FormulaC59H100N5O45
IUPAC InChI Key
GRNGWMLBOKJALI-DKPQHUKCSA-N
IUPAC InChI
InChI=1S/C59H105N5O45/c1-2-3-4-91-14-29(73)9-64-44-50(89)54(105-108-58-43(63-8-28(72)13-68)48(87)52(32(100-58)17-94-22-37(78)79)103-106-56-41(61-6-26(70)11-66)46(85)45(84)30(98-56)15-92-20-35(74)75)34(19-96-24-39(82)83)101-59(44)109-104-53-33(18-95-23-38(80)81)99-57(42(49(53)88)62-7-27(71)12-67)107-102-51-31(16-93-21-36(76)77)97-55(90)40(47(51)86)60-5-25(69)10-65/h25-34,40-73,84-90H,2-24H2,1H3,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC[C@H](CN[C@H]1[C@H](OO[C@@H]2[C@@H](COCC(=O)O)O[C@H]([C@@H]([C@H]2O)NC[C@@H](CO)O)OO[C@@H]2[C@@H](COCC(=O)O)O[C@H]([C@@H]([C@H]2O)NC[C@@H](CO)O)O)O[C@@H]([C@H]([C@@H]1O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](CO)O)O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](CO)O)O)O)COCC(=O)O)O
Number of atoms209
Net Charge-5
Forcefieldmultiple
Molecule ID613250
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:28:07 (hh:mm:ss)

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