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

PubChem CID: 101121169

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Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 783.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
Prediction Hob 1.0
Xlogp 6.7
Molecular Formula C30H52O3
Prediction Swissadme 0.0
Inchi Key WXEDFMFXCHAOME-DFGRPGRASA-N
Fcsp3 0.9333333333333332
Logs -4.258
Rotatable Bond Count 5.0
Logd 5.094
Compound Name (3S,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
Prediction Hob Swissadme 0.0
Exact Mass 460.392
Formal Charge 0.0
Monoisotopic Mass 460.392
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 460.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.612806600000001
Inchi InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h14,19-20,22-25,31-33H,9-13,15-18H2,1-8H3/t19-,20-,22-,23+,24+,25+,28-,29-,30+/m1/s1
Smiles C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 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 Othonna Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Pentachondra Pumila (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Phagnalon Rupestre (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Phlomis Ostrowskiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Phlox Decussata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Piliostigma Thonningii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Pimpinella Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Pinus Monticola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Salix Petiolaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Salvia Lanigera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Salvia Pisidica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Solanum Crinitum (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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