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(2R)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-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]-3-phenylpropanoate

PubChem CID: 76309955

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Compound Synonyms CHEMBL3092665
Topological Polar Surface Area 190.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 990.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2R)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-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]-3-phenylpropanoate
Prediction Hob 0.0
Xlogp 2.3
Molecular Formula C30H33NO11
Prediction Swissadme 0.0
Inchi Key NESGKYFUGBYZKP-PPHHKDQVSA-N
Fcsp3 0.3666666666666666
Logs -1.466
Rotatable Bond Count 10.0
Logd -0.702
Compound Name (2R)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-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]-3-phenylpropanoate
Prediction Hob Swissadme 0.0
Exact Mass 583.205
Formal Charge 0.0
Monoisotopic Mass 583.205
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 583.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -4.556486571428575
Inchi InChI=1S/C30H33NO11/c1-2-19-20(11-10-18-9-6-12-31(14-18)22(28(38)39)13-17-7-4-3-5-8-17)21(27(36)37)16-40-29(19)42-30-26(35)25(34)24(33)23(15-32)41-30/h2-12,14,16,19-20,22-26,29-30,32-35H,1,13,15H2,(H-,36,37,38,39)/b11-10+/t19-,20+,22-,23-,24-,25+,26-,29+,30+/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)O)/C=C/C3=C[N+](=CC=C3)[C@H](CC4=CC=CC=C4)C(=O)[O-]
Nring 4.0
Defined Bond Stereocenter Count 1.0