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methyl (3S,4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-3-benzoyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate

PubChem CID: 162952645

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Topological Polar Surface Area 133.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 973.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name methyl (3S,4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-3-benzoyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C30H36O9
Prediction Swissadme 0.0
Inchi Key YDLIYKIYHNWUMX-LXAZFUCGSA-N
Fcsp3 0.5666666666666667
Logs -4.186
Rotatable Bond Count 7.0
Logd 2.657
Compound Name methyl (3S,4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-3-benzoyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 540.236
Formal Charge 0.0
Monoisotopic Mass 540.236
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 540.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -5.237993748717951
Inchi InChI=1S/C30H36O9/c1-16(31)38-24-23-19(15-20-18(12-14-37-20)22(23)27(34)36-5)29(4)13-11-21(28(2,3)30(29,35)25(24)32)39-26(33)17-9-7-6-8-10-17/h6-10,12,14,19,21-25,32,35H,11,13,15H2,1-5H3/t19-,21-,22+,23+,24+,25+,29+,30+/m0/s1
Smiles CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@]4(CC[C@@H](C([C@@]4([C@@H]1O)O)(C)C)OC(=O)C5=CC=CC=C5)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aeschynanthus Parvifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bignonia Unguiscati (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Boronia Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Coronilla Hyrcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cyperus Capitatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Delphinium Tricorne (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ephedra Altissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eria Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Erica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Haemanthus Albiflos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Hordeum Bulbosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Iris Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Isolona Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Litsea Nitida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Lobelia Langeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Magnolia Henryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Peltophorum Dubium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Salvia Miniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Vernonia Aurea (Plant) Rel Props:Source_db:cmaup_ingredients
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