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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,6R,9R,10S,13R,14S)-14-hydroxy-5,5,9,13-tetramethyl-16,18-dioxatetracyclo[11.4.1.01,10.04,9]octadecan-6-yl]oxy]oxane-3,4,5-triol

PubChem CID: 101506965

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Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 793.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,6R,9R,10S,13R,14S)-14-hydroxy-5,5,9,13-tetramethyl-16,18-dioxatetracyclo[11.4.1.01,10.04,9]octadecan-6-yl]oxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.8
Molecular Formula C26H44O9
Prediction Swissadme 0.0
Inchi Key DUJOSWHWGIHTCJ-NVIBDPSKSA-N
Fcsp3 1.0
Logs -3.354
Rotatable Bond Count 3.0
Logd 2.398
Compound Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,6R,9R,10S,13R,14S)-14-hydroxy-5,5,9,13-tetramethyl-16,18-dioxatetracyclo[11.4.1.01,10.04,9]octadecan-6-yl]oxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 500.299
Formal Charge 0.0
Monoisotopic Mass 500.299
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 500.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -3.2687998000000014
Inchi InChI=1S/C26H44O9/c1-23(2)15-6-10-26-13-32-12-17(28)25(4,35-26)9-5-16(26)24(15,3)8-7-18(23)34-22-21(31)20(30)19(29)14(11-27)33-22/h14-22,27-31H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25-,26-/m1/s1
Smiles C[C@@]12CC[C@H](C([C@H]1CC[C@@]34[C@H]2CC[C@@](O3)([C@H](COC4)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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