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1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, (1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha))-

PubChem CID: 14705598

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Compound Synonyms 130252-62-9, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, (1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, [1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha)]-, CHEMBL3797727, DTXSID501100232, (1R,4aS,4bR,8aS,10aR)-8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, [1R-(1I+/-,4aI(2),4bI+/-,8aI+/-,10aI+/-)]-
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 607.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,4aS,4bR,8aS,10aR)-8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Prediction Hob 1.0
Xlogp 3.1
Molecular Formula C20H30O4
Prediction Swissadme 1.0
Inchi Key BDGVLOCEQIJJDJ-AFKBCAQJSA-N
Fcsp3 0.8
Logs -3.734
Rotatable Bond Count 2.0
Logd 1.892
Compound Name 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, (1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha))-
Prediction Hob Swissadme 1.0
Exact Mass 334.214
Formal Charge 0.0
Monoisotopic Mass 334.214
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 334.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.7598272000000006
Inchi InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)/t15-,16-,18+,19-,20+/m1/s1
Smiles CC(C)C1=C[C@]2(CC[C@@H]3[C@@]([C@H]2CC1=O)(CCC[C@@]3(C)C(=O)O)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients
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