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[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

PubChem CID: 44576000

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Compound Synonyms CHEMBL532590
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 790.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2S,3R,4R,5S,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Prediction Hob 0.0
Xlogp 5.0
Molecular Formula C28H46O6
Prediction Swissadme 1.0
Inchi Key WWGDINVWMUFHKK-KHBQPQIGSA-N
Fcsp3 0.8214285714285714
Logs -5.082
Rotatable Bond Count 8.0
Logd 3.968
Compound Name [(2S,3R,4R,5S,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 478.329
Formal Charge 0.0
Monoisotopic Mass 478.329
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 478.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -5.404554000000001
Inchi InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)24(33-19(4)29)22(30)18(3)32-25)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22-,23+,24+,25-,27-,28+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@](C)(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)C=C)O)OC(=O)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aster Ageratoides (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aster Alpinus (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Aster Altaicus (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aster Amellus (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aster Bellidiastrum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Aster Diplostephioides (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Aster Falconeri (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aster Flaccidus (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aster Indamellus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aster Koraiensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aster Molliusculus (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aster Oharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Aster Peduncularis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aster Ptarmicoides (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Aster Scaber (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Aster Sedifolius (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Aster Stracheyi (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Aster Tataricus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aster Thomsonii (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aster Tibeticus (Plant) Rel Props:Reference:
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