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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-(hydroxymethyl)-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-hydroxyphenyl)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: 6326144

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Compound Synonyms CHEBI:228318
Topological Polar Surface Area 498.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 92.0
Isotope Atom Count 0.0
Molecular Complexity 2430.0
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-3-hydroxy-6-(hydroxymethyl)-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-hydroxyphenyl)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 -2.3
Molecular Formula C59H72O33
Prediction Swissadme 0.0
Inchi Key WMPYSYJGLDWELZ-BMZTZIJHSA-N
Fcsp3 0.5423728813559322
Logs -1.367
Rotatable Bond Count 29.0
Logd -1.186
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-(hydroxymethyl)-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-hydroxyphenyl)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 1308.4
Formal Charge 0.0
Monoisotopic Mass 1308.4
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1309.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 2.0
Esol -4.719873008695658
Inchi InChI=1S/C59H72O33/c1-26(64)79-24-37-49(86-39(69)19-13-29-10-16-32(67)17-11-29)51(88-57-47(77)50(48(81-27(2)65)36(23-63)84-57)87-55-45(75)43(73)40(70)33(20-60)82-55)52(89-56-46(76)44(74)41(71)34(21-61)83-56)58(85-37)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)/C=C/C8=CC=C(C=C8)O
Nring 3.0
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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