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(2S)-2-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-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]propanoate

PubChem CID: 76335389

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Compound Synonyms CHEMBL3092663
Topological Polar Surface Area 179.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 871.0
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)-3-ethenyl-5-methoxycarbonyl-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]propanoate
Prediction Hob 0.0
Xlogp 1.1
Molecular Formula C25H31NO11
Prediction Swissadme 0.0
Inchi Key FWQZWKQALMIFIJ-ULVSZBDPSA-N
Fcsp3 0.48
Logs -1.15
Rotatable Bond Count 9.0
Logd -0.811
Compound Name (2S)-2-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-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]propanoate
Prediction Hob Swissadme 0.0
Exact Mass 521.19
Formal Charge 0.0
Monoisotopic Mass 521.19
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 521.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -3.346117800000002
Inchi InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/b8-7+/t13-,15+,16-,18+,19+,20-,21+,24-,25-/m0/s1
Smiles C[C@@H](C(=O)[O-])[N+]1=CC=CC(=C1)/C=C/[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)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