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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-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: 10329020

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Compound Synonyms G89251, 147742-16-3
Topological Polar Surface Area 492.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 89.0
Isotope Atom Count 0.0
Molecular Complexity 2310.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-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 -2.9
Molecular Formula C57H70O32
Prediction Swissadme 0.0
Inchi Key UVIGZMKEASPUPP-VHIGNBJSSA-N
Fcsp3 0.543859649122807
Logs -2.35
Rotatable Bond Count 27.0
Logd -0.062
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-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 1266.39
Formal Charge 0.0
Monoisotopic Mass 1266.39
Hydrogen Bond Acceptor Count 32.0
Molecular Weight 1267.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 2.0
Esol -4.237023921348319
Inchi InChI=1S/C57H70O32/c1-25(62)77-23-35-40(69)48(84-53-44(73)42(71)38(67)31(19-58)79-53)46(75)55(82-35)85-49-47(83-37(66)18-12-27-9-15-30(64)16-10-27)34(22-61)81-56(50(49)86-54-45(74)43(72)39(68)32(20-59)80-54)89-57(24-78-36(65)17-11-26-7-13-29(63)14-8-26)51(41(70)33(21-60)88-57)87-52(76)28-5-3-2-4-6-28/h2-18,31-35,38-51,53-56,58-61,63-64,67-75H,19-24H2,1H3/b17-11+,18-12+/t31-,32-,33-,34-,35-,38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48+,49+,50-,51+,53+,54+,55+,56-,57+/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)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
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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