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(2R,4aS,4bS,6S,7S,10aS)-2,6-dihydroxy-7-[(2S,4R,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one

PubChem CID: 162852397

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Topological Polar Surface Area 174.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1430.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 18.0
Iupac Name (2R,4aS,4bS,6S,7S,10aS)-2,6-dihydroxy-7-[(2S,4R,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C45H70O14
Prediction Swissadme 0.0
Inchi Key YKLGELMBDBKQNV-WNGNJHFXSA-N
Fcsp3 0.8444444444444444
Logs -4.994
Rotatable Bond Count 14.0
Logd 3.547
Compound Name (2R,4aS,4bS,6S,7S,10aS)-2,6-dihydroxy-7-[(2S,4R,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
Prediction Hob Swissadme 0.0
Exact Mass 834.477
Formal Charge 0.0
Monoisotopic Mass 834.477
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 835.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Esol -5.86956606440678
Inchi InChI=1S/C45H70O14/c1-24-32(22-54-21-30-17-40(52-8)42(47)27(4)57-30)37(50-6)16-29(56-24)20-53-23-33-25(2)58-41(18-38(33)51-7)59-39-15-28-9-10-31-35(44(28,5)19-36(39)46)11-13-45(49,43(31)48)34-12-14-55-26(34)3/h9,12,14,24-25,27,29-33,35-42,46-47,49H,10-11,13,15-23H2,1-8H3/t24-,25-,27-,29-,30-,31+,32-,33-,35+,36+,37-,38-,39+,40-,41+,42-,44-,45-/m1/s1
Smiles C[C@@H]1[C@H]([C@@H](C[C@@H](O1)COC[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC4=CC[C@H]5[C@@H]([C@@]4(C[C@@H]3O)C)CC[C@](C5=O)(C6=C(OC=C6)C)O)C)OC)COC[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)OC
Nring 7.0
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 Crepis Czerepanovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cylindropuntia Leptocaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hymenoxys Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Kielmeyera Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Larix Lyallii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Maackia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Meliosma Wightii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Othonna Tagetes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Philadelphus Coronarius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Polygala Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pteris Pedata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Pterocarpus Macrocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Scandix Pecten-Veneris (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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