About (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane
(2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane (PubChem CID 172950787) has the molecular formula C201H326N38O94
and a molecular weight of 4778.99 g/mol. Its IUPAC name is (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane.
Frequently Asked Questions
What is the IUPAC name of (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?
The IUPAC name of (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane (CID 172950787) is (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane.
What is the SMILES notation for (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?
The canonical SMILES for (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane is C.C.CC(=O)NC1[C@@H](OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C(C)=O)C(=O)NC(C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(C)C(N)=O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O.[H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC/C(C)=N/OCCCCCCNC(=O)C(CC)CC(C)C(N)=O)C(C)C)C(C)O[C@H]1O[C@@H](CO)[C@H](O)C(O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C2O)C1NC(C)=O)C(C)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)C(O)C2NC(C)=O)[C@H](O)C(O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C2O)C1NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C.
What is the InChIKey of (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?
The InChIKey is JIQKBLQDFCEWLW-YBTCYJHCSA-N. The full InChI is InChI=1S/C142H227N27O65.C57H91N11O29.2CH4/c1-16-72(42-61(6)119(143)202)120(203)147-37-22-17-18-23-41-221-167-62(7)28-24-34-91(186)158-76(43-71-29-20-19-21-30-71)123(206)159-74(35-36-93(188)189)122(205)161-77(44-73-48-146-58-150-73)121(204)149-49-92(187)164-95(59(2)3)128(211)166-97(65(10)222-134-101(156-69(14)180)113(106(195)87(54-174)225-134)229-136-111(200)117(107(196)88(55-175)226-136)233-141(138(216)217)46-82(182)98(153-66(11)177)115(231-141)103(192)84(184)51-171)130(213)163-79(50-170)125(208)152-63(8)131(214)168-39-26-33-81(168)127(210)162-78(45-94(190)191)124(207)165-96(129(212)160-75(31-25-38-148-140(144)145)132(215)169-40-27-32-80(169)126(209)151-60(4)5)64(9)223-135-102(157-70(15)181)114(109(198)90(228-135)57-220-133-100(155-68(13)179)110(199)105(194)86(53-173)224-133)230-137-112(201)118(108(197)89(56-176)227-137)234-142(139(218)219)47-83(183)99(154-67(12)178)116(232-142)104(193)85(185)52-172;1-22(47(58)83)60-50(86)30-11-8-14-67(30)53(89)31-12-9-15-68(31)52(88)23(2)61-51(87)37(65-48(84)28(18-69)64-36(78)17-59-49(85)29-10-7-13-66(29)27(6)75)24(3)92-54-39(63-26(5)74)44(41(80)34(20-71)93-54)95-55-43(82)46(42(81)35(21-72)94-55)97-57(56(90)91)16-32(76)38(62-25(4)73)45(96-57)40(79)33(77)19-70;;/h19-21,29-30,48,58-61,63-65,72,74-90,95-118,133-137,170-176,182-185,192-201H,16-18,22-28,31-47,49-57H2,1-15H3,(H2,143,202)(H,146,150)(H,147,203)(H,149,204)(H,151,209)(H,152,208)(H,153,177)(H,154,178)(H,155,179)(H,156,180)(H,157,181)(H,158,186)(H,159,206)(H,160,212)(H,161,205)(H,162,210)(H,163,213)(H,164,187)(H,165,207)(H,166,211)(H,188,189)(H,190,191)(H,216,217)(H,218,219)(H4,144,145,148);22-24,28-35,37-46,54-55,69-72,76-77,79-82H,7-21H2,1-6H3,(H2,58,83)(H,59,85)(H,60,86)(H,61,87)(H,62,73)(H,63,74)(H,64,78)(H,65,84)(H,90,91);2*1H4/b167-62+;;;/t61?,63?,64?,65?,72?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84-,85-,86+,87+,88+,89+,90+,95?,96?,97?,98-,99-,100?,101?,102?,103-,104-,105-,106+,107+,108+,109+,110?,111?,112?,113?,114?,115-,116-,117?,118?,133-,134+,135+,136+,137+,141+,142+;22?,23?,24?,28?,29?,30?,31?,32-,33-,34?,35?,37?,38-,39?,40-,41+,42+,43?,44-,45?,46+,54+,55+,57+;;/m11../s1.
What are the key properties of (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?
(2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane has a molecular weight of 4778.99 g/mol, XLogP of -31.45, 120 rotatable bonds, 67 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-5-acetamido-2-[(2R,5S,6S)-2-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-4-[(2S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane is sourced from PubChem (CID 172950787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).