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

PubChem CID: 162922162

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Topological Polar Surface Area 169.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(2R,3E,5R,7S,8E,10S,11R,13S)-2,3-diacetyloxy-7,13-dihydroxy-10-[(1R)-1-hydroxyethoxy]-8-(hydroxymethyl)-4,14,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C28H42O11
Prediction Swissadme 0.0
Inchi Key QIVZYHARLWMPFQ-IUTBHLMNSA-N
Fcsp3 0.6785714285714286
Logs -2.394
Rotatable Bond Count 9.0
Logd 1.539
Compound Name [(2R,3E,5R,7S,8E,10S,11R,13S)-2,3-diacetyloxy-7,13-dihydroxy-10-[(1R)-1-hydroxyethoxy]-8-(hydroxymethyl)-4,14,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 554.273
Formal Charge 0.0
Monoisotopic Mass 554.273
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 554.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 2.0
Esol -2.539824600000002
Inchi InChI=1S/C28H42O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,16,20-24,27,29,31,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t16-,20+,21+,22+,23-,24+,27-/m1/s1
Smiles CC1=C2[C@H](/C(=C(\[C@@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1O)O[C@H](C)O)/CO)O)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 Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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