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[(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate

PubChem CID: 163195106

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Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 690.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate
Prediction Hob 1.0
Xlogp 2.2
Molecular Formula C20H29ClO6
Prediction Swissadme 1.0
Inchi Key GDXCVSFALPNRCV-DZDBYSCMSA-N
Fcsp3 0.8
Logs -3.688
Rotatable Bond Count 4.0
Logd 4.229
Compound Name [(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate
Prediction Hob Swissadme 1.0
Exact Mass 400.165
Formal Charge 0.0
Monoisotopic Mass 400.165
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 400.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -3.4475738
Inchi InChI=1S/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1
Smiles C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@@H]3C2)C)OC(=O)[C@](C)([C@H](C)Cl)O)C)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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