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[(3R,4R,5R,6S)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

PubChem CID: 102445639

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Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(3R,4R,5R,6S)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -2.2
Molecular Formula C29H36O15
Prediction Swissadme 0.0
Inchi Key QMXKOUSEDUDBEY-LNYAFLLHSA-N
Fcsp3 0.5517241379310345
Logs -2.202
Rotatable Bond Count 10.0
Logd -0.259
Compound Name [(3R,4R,5R,6S)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 624.205
Formal Charge 0.0
Monoisotopic Mass 624.205
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 624.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 1.0
Esol -1.7358794909090938
Inchi InChI=1S/C29H36O15/c30-10-14-9-17(16-7-8-39-27(21(14)16)44-29-26(38)24(36)22(34)18(11-31)43-29)42-28-25(37)23(35)19(12-40-28)41-20(33)6-3-13-1-4-15(32)5-2-13/h1-9,16-19,21-32,34-38H,10-12H2/b6-3+/t16-,17+,18+,19+,21+,22+,23-,24-,25+,26+,27-,28-,29-/m0/s1
Smiles C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O
Nring 5.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Hypericum Reflexum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Markhamia Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Mollugo Spergula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Myrsine Capitellata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Nicotiana Affinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Osteospermum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Senecio Sandersonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Sideritis Soluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sideritis Trojana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Viguiera Stenoloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients
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