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(2R,3R,4S,5S,6R)-2-[(2S)-2-[(3R,4aS,6aS,8R,10aR,10bS)-3,4a,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 101506968

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Topological Polar Surface Area 228.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name (2R,3R,4S,5S,6R)-2-[(2S)-2-[(3R,4aS,6aS,8R,10aR,10bS)-3,4a,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C32H56O14
Prediction Swissadme 0.0
Inchi Key UGXGNDFGUYJPTJ-SVVOPOECSA-N
Fcsp3 1.0
Logs -2.816
Rotatable Bond Count 8.0
Logd 0.904
Compound Name (2R,3R,4S,5S,6R)-2-[(2S)-2-[(3R,4aS,6aS,8R,10aR,10bS)-3,4a,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 664.367
Formal Charge 0.0
Monoisotopic Mass 664.367
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 664.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -2.9863732000000027
Inchi InChI=1S/C32H56O14/c1-29(2)17-6-10-31(4)18(30(17,3)9-8-20(29)45-28-26(41)24(39)22(37)16(13-34)44-28)7-11-32(5,46-31)19(35)14-42-27-25(40)23(38)21(36)15(12-33)43-27/h15-28,33-41H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+,24+,25-,26-,27-,28+,30-,31+,32-/m1/s1
Smiles C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2CC[C@](O3)(C)[C@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
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