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(1S,3R,8R,11R,12S,15R,16R)-15-[(2R)-5-Hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

PubChem CID: 15767709

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Compound Synonyms 24-hydroxycycloart-25-en-3-one, CHEMBL496007, (1S,3R,8R,11R,12S,15R,16R)-15-[(2R)-5-Hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 827.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1S,3R,8R,11R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Prediction Hob 1.0
Xlogp 8.3
Molecular Formula C30H48O2
Prediction Swissadme 0.0
Inchi Key TXRLVQNUVQVFJG-KJOMNYIYSA-N
Fcsp3 0.9
Logs -5.087
Rotatable Bond Count 5.0
Logd 5.061
Compound Name (1S,3R,8R,11R,12S,15R,16R)-15-[(2R)-5-Hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Monoisotopic Mass 440.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.465114400000001
Inchi InChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-24,31H,1,8-18H2,2-7H3/t20-,21-,22?,23+,24-,27-,28+,29-,30+/m1/s1
Smiles C[C@H](CCC(C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Sylvestris (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Casearia Sylvestris (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Lathyrus Sylvestris (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Lepionurus Sylvestris (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Malus Sylvestris (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Malva Sylvestris (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Mentha Sylvestris (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Nicotiana Sylvestris (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Phoenix Sylvestris (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Plectranthus Sylvestris (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Rhus Javanica (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Rhus Lanceolata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Rhus Mysorensis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Rhus Parviflora (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Rhus Potaninii (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Rhus Punjabensis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Rhus Semialata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Rhus Succedanea (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Rhus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Rhus Typhina (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Rhus Verniciflua (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Rhus Vulgaris (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Tulipa Sylvestris (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Viola Sylvestris (Plant) Rel Props:Reference:
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