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(2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carbamoyl-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-5-hydroxy-5-oxopentanoate

PubChem CID: 76328124

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Compound Synonyms CHEMBL3092664
Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 981.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carbamoyl-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-5-hydroxy-5-oxopentanoate
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C26H32N2O12
Prediction Swissadme 0.0
Inchi Key YVWGWUVWWCCHKY-FNBSTERNSA-N
Fcsp3 0.4615384615384615
Logs -0.978
Rotatable Bond Count 11.0
Logd -1.376
Compound Name (2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carbamoyl-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-5-hydroxy-5-oxopentanoate
Prediction Hob Swissadme 0.0
Exact Mass 564.196
Formal Charge 0.0
Monoisotopic Mass 564.196
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 564.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -2.999372800000001
Inchi InChI=1S/C26H32N2O12/c1-2-14-15(6-5-13-4-3-9-28(10-13)17(24(36)37)7-8-19(30)31)16(23(27)35)12-38-25(14)40-26-22(34)21(33)20(32)18(11-29)39-26/h2-6,9-10,12,14-15,17-18,20-22,25-26,29,32-34H,1,7-8,11H2,(H3-,27,30,31,35,36,37)/b6-5+/t14-,15+,17+,18-,20-,21+,22-,25+,26+/m1/s1
Smiles C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)N)/C=C/C3=C[N+](=CC=C3)[C@@H](CCC(=O)O)C(=O)[O-]
Nring 3.0
Defined Bond Stereocenter Count 1.0