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3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

PubChem CID: 162903148

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Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 794.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name 3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Prediction Hob 0.0
Xlogp 8.6
Molecular Formula C30H50O3
Prediction Swissadme 0.0
Inchi Key SITSHJMXTJRDSK-CWLFXUQOSA-N
Fcsp3 0.8333333333333334
Logs -5.297
Rotatable Bond Count 8.0
Logd 5.247
Compound Name 3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 458.376
Formal Charge 0.0
Monoisotopic Mass 458.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 458.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -7.574107400000001
Inchi InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,25-,27+,28-,29-,30+/m1/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients
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