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[(4S,4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate

PubChem CID: 10455374

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Compound Synonyms DTXSID501100056, 149475-47-8, 2-Butenoic acid, 2-methyl-, 2,4,4a,5,6,7,8,8a,9,9a-decahydro-3,4a,5-trimethyl-2-oxonaphtho[2,3-b]furan-4,6-diyl ester, [4S-[4I+/-(Z),4aI+/-,5I+/-,6I+/-(Z),8aI+/-,9aI(2)]]-
Prediction Swissadme 1.0
Topological Polar Surface Area 78.9
Hydrogen Bond Donor Count 0.0
Inchi Key GNUFDZISEWLEOG-WNLUJWOHSA-N
Fcsp3 0.64
Rotatable Bond Count 6.0
Heavy Atom Count 31.0
Compound Name [(4S,4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 1.0
Exact Mass 430.236
Formal Charge 0.0
Monoisotopic Mass 430.236
Isotope Atom Count 0.0
Molecular Complexity 878.0
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 430.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 6.0
Iupac Name [(4S,4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 2.0
Prediction Hob 1.0
Esol -4.992454200000001
Inchi InChI=1S/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9-/t16-,17+,18-,19+,21+,25+/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2C[C@@H]3C(=C(C(=O)O3)C)[C@H]([C@@]2([C@H]1C)C)OC(=O)/C(=C\C)/C
Xlogp 4.6
Defined Bond Stereocenter Count 2.0
Molecular Formula C25H34O6

  • 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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