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(1S,2R,5R,7S,10S,11S,12S,14R,15R,16S,17R)-7,12-dihydroxy-10,14,17-trimethyl-13-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde

PubChem CID: 46939055

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Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 707.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1S,2R,5R,7S,10S,11S,12S,14R,15R,16S,17R)-7,12-dihydroxy-10,14,17-trimethyl-13-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde
Prediction Hob 0.0
Xlogp 2.0
Molecular Formula C23H34O5
Prediction Swissadme 1.0
Inchi Key OIILVUNKVDVWTI-QDDXRWBVSA-N
Fcsp3 0.9130434782608696
Logs -3.622
Rotatable Bond Count 1.0
Logd 2.365
Compound Name (1S,2R,5R,7S,10S,11S,12S,14R,15R,16S,17R)-7,12-dihydroxy-10,14,17-trimethyl-13-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 390.241
Formal Charge 0.0
Monoisotopic Mass 390.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 390.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -3.4552240000000007
Inchi InChI=1S/C23H34O5/c1-12-15(11-24)16-7-9-23(28-12)17-5-4-13-10-14(25)6-8-21(13,2)18(17)19(26)20(27)22(16,23)3/h11-19,25-26H,4-10H2,1-3H3/t12-,13-,14+,15-,16-,17-,18-,19+,21+,22+,23+/m1/s1
Smiles C[C@@H]1[C@H]([C@H]2CC[C@]3([C@@]2(C(=O)[C@H]([C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)O1)C=O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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