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2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-6-ethenyl-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid

PubChem CID: 162952105

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Topological Polar Surface Area 154.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name 2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-6-ethenyl-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
Prediction Hob 0.0
Xlogp 4.0
Molecular Formula C31H40O10
Prediction Swissadme 0.0
Inchi Key FWBPFDCAMIAUCV-ZKPDOPQJSA-N
Fcsp3 0.5806451612903226
Logs -4.655
Rotatable Bond Count 12.0
Logd 1.832
Compound Name 2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-6-ethenyl-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
Prediction Hob Swissadme 0.0
Exact Mass 572.262
Formal Charge 0.0
Monoisotopic Mass 572.262
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 572.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -5.226728882926832
Inchi InChI=1S/C31H40O10/c1-8-29(6)16-20(41-25(35)19-13-11-10-12-14-19)24-30(7,17-23(33)34)21(28(4,5)27(37)39-9-2)15-22(40-18(3)32)31(24,38)26(29)36/h8,10-14,20-22,24,38H,1,9,15-17H2,2-7H3,(H,33,34)/t20-,21+,22-,24-,29+,30+,31+/m1/s1
Smiles CCOC(=O)C(C)(C)[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]1(C)CC(=O)O)[C@@H](C[C@](C2=O)(C)C=C)OC(=O)C3=CC=CC=C3)O)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Orthosiphon Aristatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
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