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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-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-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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: 6326140

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Topological Polar Surface Area 501.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 91.0
Isotope Atom Count 0.0
Molecular Complexity 2370.0
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,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-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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 -2.9
Molecular Formula C58H72O33
Prediction Swissadme 0.0
Inchi Key XMMMLJQGSLEDQU-MBHGTFPCSA-N
Fcsp3 0.5517241379310345
Logs -4.259
Rotatable Bond Count 28.0
Logd 3.712
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-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-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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 1296.4
Formal Charge 0.0
Monoisotopic Mass 1296.4
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1297.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 2.0
Esol -4.33499582637363
Inchi InChI=1S/C58H72O33/c1-25(63)79-23-36-41(70)49(86-54-45(74)43(72)39(68)32(19-59)81-54)47(76)56(84-36)87-50-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)35(22-62)83-57(51(50)88-55-46(75)44(73)40(69)33(20-60)82-55)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9-26)52(42(71)34(21-61)90-58)89-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3/b16-11+,17-12+/t32-,33-,34-,35-,36-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,54-,55+,56-,57-,58+/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=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)O
Nring 5.0
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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