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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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: 6326139

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Topological Polar Surface Area 513.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 97.0
Isotope Atom Count 0.0
Molecular Complexity 2620.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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 -1.8
Molecular Formula C62H76O35
Prediction Swissadme 0.0
Inchi Key RJPARMWPLSCFEP-GHYLLPHPSA-N
Fcsp3 0.5483870967741935
Logs -2.285
Rotatable Bond Count 32.0
Logd 0.257
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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 1380.42
Formal Charge 0.0
Monoisotopic Mass 1380.42
Hydrogen Bond Acceptor Count 35.0
Molecular Weight 1381.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 2.0
Esol -5.307700587628869
Inchi InChI=1S/C62H76O35/c1-27(66)83-24-39-51(86-29(3)68)53(92-58-48(78)46(76)43(73)36(21-63)87-58)50(80)60(89-39)93-54-52(91-42(72)19-14-31-12-17-34(70)35(20-31)82-4)40(25-84-28(2)67)90-61(55(54)94-59-49(79)47(77)44(74)37(22-64)88-59)97-62(26-85-41(71)18-13-30-10-15-33(69)16-11-30)56(45(75)38(23-65)96-62)95-57(81)32-8-6-5-7-9-32/h5-20,36-40,43-56,58-61,63-65,69-70,73-80H,21-26H2,1-4H3/b18-13+,19-14+/t36-,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-,49-,50-,51-,52-,53-,54+,55-,56+,58-,59+,60-,61-,62+/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)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C
Nring 8.0
Defined Bond Stereocenter Count 2.0

  • 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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