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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

PubChem CID: 11968978

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Topological Polar Surface Area 471.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 81.0
Isotope Atom Count 0.0
Molecular Complexity 2060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Prediction Hob 0.0
Xlogp -4.6
Molecular Formula C50H66O31
Prediction Swissadme 0.0
Inchi Key WTHDKVHAPKBJOF-QFUVFNSTSA-N
Fcsp3 0.64
Logs -2.251
Rotatable Bond Count 25.0
Logd -0.637
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 1162.36
Formal Charge 0.0
Monoisotopic Mass 1162.36
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1163.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 1.0
Esol -2.593621029629635
Inchi InChI=1S/C50H66O31/c1-20(55)69-18-29-33(61)41(76-46-37(65)35(63)31(59)25(14-51)72-46)39(67)48(75-29)77-42-40(71-21(2)56)28(17-54)74-49(43(42)78-47-38(66)36(64)32(60)26(15-52)73-47)81-50(19-70-30(58)13-10-22-8-11-24(57)12-9-22)44(34(62)27(16-53)80-50)79-45(68)23-6-4-3-5-7-23/h3-13,25-29,31-44,46-49,51-54,57,59-67H,14-19H2,1-2H3/b13-10+/t25-,26-,27-,28-,29-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43-,44+,46-,47+,48-,49-,50+/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)C)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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