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(3S,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-ol

PubChem CID: 163008701

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Prediction Swissadme 0.0
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Inchi Key AKTRXEZFQKELHL-YCMPDUMTSA-N
Fcsp3 0.8709677419354839
Rotatable Bond Count 6.0
Heavy Atom Count 33.0
Compound Name (3S,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 456.397
Formal Charge 0.0
Monoisotopic Mass 456.397
Isotope Atom Count 0.0
Molecular Complexity 795.0
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 456.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-ol
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -7.681281000000001
Inchi InChI=1S/C31H52O2/c1-20(2)25(32)12-10-21(3)22-14-18-31(8)24-11-13-26-28(4,5)27(33-9)16-17-29(26,6)23(24)15-19-30(22,31)7/h15,21-22,24-27,32H,1,10-14,16-19H2,2-9H3/t21-,22-,24-,25+,26+,27+,29-,30-,31+/m1/s1
Smiles C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC)C)C)C
Xlogp 8.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C31H52O2

  • 1. Outgoing r'ship FOUND_IN to/from Acronychia Haplophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Brachylaena Perrieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Buglossoides Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Crinum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diplotropis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Eucalyptus Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Euphrasia Regelii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hortonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Julbernardia Globifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Medicosma Fareana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Mentha Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Mimusops Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Myrrhis Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pentachondra Pumila (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Phagnalon Rupestre (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Phlomis Ostrowskiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Phlox Decussata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Piliostigma Thonningii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Pimpinella Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Pinus Monticola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Salix Petiolaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Salvia Lanigera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Salvia Pisidica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Solanum Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Uncaria Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Ursinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
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