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[(2R,4R,4aS,4bS,5R,6R,7S,8aS,10R,10aR)-7,10-diacetyloxy-6-benzoyloxy-2-ethenyl-5,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

PubChem CID: 162872457

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Prediction Swissadme 0.0
Topological Polar Surface Area 163.0
Hydrogen Bond Donor Count 2.0
Inchi Key BHYACPYMJTWJFH-GAMJZUNKSA-N
Fcsp3 0.5
Rotatable Bond Count 11.0
Heavy Atom Count 49.0
Compound Name [(2R,4R,4aS,4bS,5R,6R,7S,8aS,10R,10aR)-7,10-diacetyloxy-6-benzoyloxy-2-ethenyl-5,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 676.288
Formal Charge 0.0
Monoisotopic Mass 676.288
Isotope Atom Count 0.0
Molecular Complexity 1330.0
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 676.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,4R,4aS,4bS,5R,6R,7S,8aS,10R,10aR)-7,10-diacetyloxy-6-benzoyloxy-2-ethenyl-5,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.830130289795919
Inchi InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)31(47-22(3)40)28(30(37)41)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28-,29-,30+,31-,36+,37+,38+/m1/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)O)C
Xlogp 5.3
Defined Bond Stereocenter Count 0.0
Molecular Formula C38H44O11

  • 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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