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methyl (1S,4S,5R,9R,10R,13R,15S)-10,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

PubChem CID: 163045865

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Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 629.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name methyl (1S,4S,5R,9R,10R,13R,15S)-10,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Prediction Hob 1.0
Xlogp 2.7
Molecular Formula C21H32O4
Prediction Swissadme 1.0
Inchi Key NEQNPJRJYTVQSB-WZMSKDTASA-N
Fcsp3 0.8571428571428571
Logs -4.225
Rotatable Bond Count 2.0
Logd 2.403
Compound Name methyl (1S,4S,5R,9R,10R,13R,15S)-10,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Prediction Hob Swissadme 1.0
Exact Mass 348.23
Formal Charge 0.0
Monoisotopic Mass 348.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 348.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.5443946
Inchi InChI=1S/C21H32O4/c1-13-14-6-11-21(24)19(3)9-5-8-18(2,17(23)25-4)15(19)7-10-20(21,12-14)16(13)22/h14-16,22,24H,1,5-12H2,2-4H3/t14-,15-,16+,18-,19-,20+,21-/m1/s1
Smiles C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)C(=C)[C@@H]4O)O)C)C(=O)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chromolaena Arnottiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ipomoea Reptans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Microglossa Pyrrhopappa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oreoherzogia Fallax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Piper Taboganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Retama Duriaei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Rubia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sabal Causiarum (Plant) Rel Props:Source_db:cmaup_ingredients
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