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[(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,10-triacetyloxy-5,7-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate

PubChem CID: 6325023

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Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,10-triacetyloxy-5,7-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C28H40O11
Prediction Swissadme 0.0
Inchi Key NHCLXSSUPOPGTR-BHSZIRKLSA-N
Fcsp3 0.6428571428571429
Logs -3.07
Rotatable Bond Count 9.0
Logd 1.969
Compound Name [(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,10-triacetyloxy-5,7-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 552.257
Formal Charge 0.0
Monoisotopic Mass 552.257
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 552.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 2.0
Esol -2.647025400000002
Inchi InChI=1S/C28H40O11/c1-13-21(34)11-22(35)19(12-29)9-24(37-16(4)31)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13-/t20-,21-,22-,23-,24-,27+/m0/s1
Smiles C/C/1=C(\[C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(/[C@H](C[C@@H]1O)O)\CO)OC(=O)C)OC(=O)C)C)OC(=O)C)/OC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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