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5-[(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,3,5,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

PubChem CID: 162968115

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Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 821.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 5-[(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,3,5,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Prediction Hob 1.0
Xlogp 1.5
Molecular Formula C24H34O6
Prediction Swissadme 0.0
Inchi Key XJQLUUYKMFPVPJ-ZYBWNTRQSA-N
Fcsp3 0.7916666666666666
Logs -3.166
Rotatable Bond Count 1.0
Logd 1.158
Compound Name 5-[(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,3,5,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Prediction Hob Swissadme 0.0
Exact Mass 418.236
Formal Charge 0.0
Monoisotopic Mass 418.236
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 418.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.666386000000001
Inchi InChI=1S/C24H34O6/c1-21-8-5-17-18(6-9-23(28)12-15(25)11-19(26)22(17,23)2)24(21,29)10-7-16(21)14-3-4-20(27)30-13-14/h3-4,13,15-19,25-26,28-29H,5-12H2,1-2H3/t15-,16+,17-,18+,19+,21+,22-,23-,24-/m0/s1
Smiles C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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