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

PubChem CID: 76317186

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Compound Synonyms CHEMBL3092668
Topological Polar Surface Area 227.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a.
Iupac Name (2S,3R,4S)-4-[(E)-2-[5-carboxy-1-[(1S,2S)-1-carboxy-2-methylbutyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C28H35NO13
Prediction Swissadme 0.0
Inchi Key PBSWZDXYMMYYEU-VYNQEGOFSA-N
Fcsp3 0.5
Logs -1.3
Rotatable Bond Count 11.0
Logd -0.437
Compound Name (2S,3R,4S)-4-[(E)-2-[5-carboxy-1-[(1S,2S)-1-carboxy-2-methylbutyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 593.211
Formal Charge 0.0
Monoisotopic Mass 593.211
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 593.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -3.974222685714288
Inchi InChI=1S/C28H35NO13/c1-4-13(3)20(26(38)39)29-9-14(8-15(10-29)24(34)35)6-7-17-16(5-2)27(40-12-18(17)25(36)37)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,2,4,11H2,1,3H3,(H2-,34,35,36,37,38,39)/b7-6+/t13-,16+,17-,19+,20-,21+,22-,23+,27-,28-/m0/s1
Smiles CC[C@H](C)[C@@H](C(=O)O)[N+]1=CC(=CC(=C1)C(=O)O)/C=C/[C@H]2[C@H]([C@@H](OC=C2C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C
Nring 3.0
Defined Bond Stereocenter Count 1.0