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(2R,4aS,4bR,5S,7R,10aR)-5-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione

PubChem CID: 25232202

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Topological Polar Surface Area 171.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1440.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 18.0
Iupac Name (2R,4aS,4bR,5S,7R,10aR)-5-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione
Prediction Hob 0.0
Xlogp 3.3
Molecular Formula C42H62O14
Prediction Swissadme 0.0
Inchi Key MSLQEDDNUNSUTK-KPZBKHHPSA-N
Fcsp3 0.8095238095238095
Logs -0.937
Rotatable Bond Count 10.0
Logd -0.833
Compound Name (2R,4aS,4bR,5S,7R,10aR)-5-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione
Prediction Hob Swissadme 0.0
Exact Mass 790.414
Formal Charge 0.0
Monoisotopic Mass 790.414
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 790.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Esol -6.222624228571431
Inchi InChI=1S/C42H62O14/c1-20-26(13-15-50-20)41(5)14-12-27-25(39(41)45)11-10-24-16-29(36(44)40(46)42(24,27)6)54-32-18-30(48-8)37(22(3)52-32)56-34-19-31(49-9)38(23(4)53-34)55-33-17-28(47-7)35(43)21(2)51-33/h10,13,15,21-23,25,27-35,37-38,40,43,46H,11-12,14,16-19H2,1-9H3/t21-,22-,23+,25-,27+,28+,29-,30+,31+,32+,33+,34+,35-,37-,38-,40-,41-,42+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5([C@@H](C4=O)O)C)CC[C@](C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
Nring 0.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agave Cocui (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Campanula Hypopolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Chasmanthera Dependens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cylindropuntia Leptocaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Hymenoxys Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Kielmeyera Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Larix Lyallii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Maackia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Meliosma Wightii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Othonna Tagetes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Philadelphus Coronarius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Polygala Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pteris Pedata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pterocarpus Macrocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Scandix Pecten-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Senecio Miser (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Simaba Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Sorbaria Arborea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Syzygium Levinei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Trichilia Catigua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Tripteris Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Turbina Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Urginea Riparia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Ventilago Madraspatana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients
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